2-[4-(4-cyclohexylpiperazine-1-carbonyl)-5-(methoxymethyl)-1H-pyrazol-1-yl]-4-(furan-2-yl)pyrimidine

• ChemBase ID: 839673
• Molecular Formular: C24H30N6O3
• Molecular Mass: 450.5334
• Monoisotopic Mass: 450.23793885
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)COC)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccco1)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C24H30N6O3/c1-32-17-21-19(23(31)29-13-11-28(12-14-29)18-6-3-2-4-7-18)16-26-30(21)24-25-10-9-20(27-24)22-8-5-15-33-22/h5,8-10,15-16,18H,2-4,6-7,11-14,17H2,1H3
• InChIKey: SGWBTDJKIACAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-cyclohexylpiperazine-1-carbonyl)-5-(methoxymethyl)-1H-pyrazol-1-yl]-4-(furan-2-yl)pyrimidine
• IUPAC Traditional name: 2-[4-(4-cyclohexylpiperazine-1-carbonyl)-5-(methoxymethyl)pyrazol-1-yl]-4-(furan-2-yl)pyrimidine
• Synonyms: 2-[4-[(4-cyclohexyl-1-piperazinyl)carbonyl]-5-(methoxymethyl)-1H-pyrazol-1-yl]-4-(2-furyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.30459046
• LogD (pH = 7.4): 2.0496082
• Log P: 2.6478226
• Molar Refractivity: 125.5658 cm^3
• Polarizability: 48.48413 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.93
• LOG S: -3.6
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 5