14-(3-cyclohexyl-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: 465416
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C1NCc2c(C(C1)c1c[nH]nc1C1CCCCC1)n1c(n2)cccc1
• InChI: InChI=1S/C20H23N5O/c26-18-10-14(15-11-22-24-19(15)13-6-2-1-3-7-13)20-16(12-21-18)23-17-8-4-5-9-25(17)20/h4-5,8-9,11,13-14H,1-3,6-7,10,12H2,(H,21,26)(H,22,24)
• InChIKey: WCDNMUOZDQJEMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(3-cyclohexyl-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-(3-cyclohexyl-1H-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-(3-cyclohexyl-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: 13.949915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5471735
• LogD (pH = 7.4): 1.8960811
• Log P: 1.9032259
• 摩尔折射率: 100.6755 cm^3
• 极化性: 37.76706 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 1.64
• LOG S: -3.15
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 2