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

• ChemBase编号: 368351
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1c(n(nc1C)c1ccccc1)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1c(C)nn(c1C)c1ccccc1)n1c(n2)ccc(c1)C
• InChI: InChI=1S/C23H23N5O/c1-14-9-10-20-25-19-12-24-21(29)11-18(23(19)27(20)13-14)22-15(2)26-28(16(22)3)17-7-5-4-6-8-17/h4-10,13,18H,11-12H2,1-3H3,(H,24,29)
• InChIKey: SWUHYCDEBNMNAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-8-methyl-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: 14.09571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.751964
• LogD (pH = 7.4): 2.270437
• Log P: 2.2843409
• 摩尔折射率: 114.3385 cm^3
• 极化性: 43.08511 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: 2.19
• LOG S: -3.88
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2