4-[5-(methoxymethyl)-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

• ChemBase ID: 651924
• Molecular Formular: C26H32N6O2
• Molecular Mass: 460.57128
• Monoisotopic Mass: 460.25867429
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)COC)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C26H32N6O2/c1-18(2)30-11-13-31(14-12-30)25(33)22-16-28-32(23(22)17-34-3)26-27-15-20-9-6-8-19-7-4-5-10-21(19)24(20)29-26/h4-5,7,10,15-16,18H,6,8-9,11-14,17H2,1-3H3
• InChIKey: IFXFUDIIPDYMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(methoxymethyl)-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl]-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• IUPAC Traditional name: 4-[4-(4-isopropylpiperazine-1-carbonyl)-5-(methoxymethyl)pyrazol-1-yl]-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• Synonyms: 2-[4-[(4-isopropyl-1-piperazinyl)carbonyl]-5-(methoxymethyl)-1H-pyrazol-1-yl]-6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8640037
• LogD (pH = 7.4): 3.3555727
• Log P: 3.569374
• Molar Refractivity: 134.2093 cm^3
• Polarizability: 51.441975 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.46
• LOG S: -3.97
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3