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

• ChemBase编号: 313390
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1ccc(n2cncc2)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)n1cncc1)n1c(n2)cccc1
• InChI: InChI=1S/C20H17N5O/c26-19-11-16(14-4-6-15(7-5-14)24-10-8-21-13-24)20-17(12-22-19)23-18-3-1-2-9-25(18)20/h1-10,13,16H,11-12H2,(H,22,26)
• InChIKey: HMJLUELSPZZLFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[4-(1H-imidazol-1-yl)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-[4-(imidazol-1-yl)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[4-(1H-imidazol-1-yl)phenyl]-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: 13.986543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28591934
• LogD (pH = 7.4): 1.0776292
• Log P: 1.117334
• 摩尔折射率: 109.1428 cm^3
• 极化性: 37.803177 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: 1.17
• LOG S: -2.7
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2