14-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 703945
• 分子式: C20H16ClN5O
• 平均质量: 377.82694
• 单一同位素质量: 377.10433784
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cn(nc1)c1c(Cl)cccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cnn(c1)c1ccccc1Cl)n1c(n2)cccc1
• InChI: InChI=1S/C20H16ClN5O/c21-15-5-1-2-6-17(15)26-12-13(10-23-26)14-9-19(27)22-11-16-20(14)25-8-4-3-7-18(25)24-16/h1-8,10,12,14H,9,11H2,(H,22,27)
• InChIKey: OMXCBGVPHONALV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-[1-(2-chlorophenyl)pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.260013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6884669
• LogD (pH = 7.4): 2.0368886
• Log P: 2.0440326
• 摩尔折射率: 104.3609 cm^3
• 极化性: 39.674164 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.8
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2