4-(4-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-5-methyl-1H-pyrazol-1-yl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

• ChemBase ID: 678685
• Molecular Formular: C24H25N5O
• Molecular Mass: 399.4882
• Monoisotopic Mass: 399.20591045
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)N1CC2CC1CC2
• InChI: InChI=1S/C24H25N5O/c1-15-21(23(30)28-14-16-9-10-19(28)11-16)13-26-29(15)24-25-12-18-7-4-6-17-5-2-3-8-20(17)22(18)27-24/h2-3,5,8,12-13,16,19H,4,6-7,9-11,14H2,1H3
• InChIKey: OBXHPZKNXAMERH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-5-methyl-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-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-5-methylpyrazol-1-yl)-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• Synonyms: 2-[4-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-5-methyl-1H-pyrazol-1-yl]-6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.154219
• LogD (pH = 7.4): 4.154228
• Log P: 4.154228
• Molar Refractivity: 117.2491 cm^3
• Polarizability: 44.739883 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.45
• LOG S: -5.81
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2