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

• ChemBase编号: 385930
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c1(c(n(nc1C)C)Cl)C1c2n3c(nc2CNC(=O)C1)cc(cc3)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1c(C)nn(c1Cl)C)n1c(n2)cc(cc1)C
• InChI: InChI=1S/C17H18ClN5O/c1-9-4-5-23-13(6-9)20-12-8-19-14(24)7-11(16(12)23)15-10(2)21-22(3)17(15)18/h4-6,11H,7-8H2,1-3H3,(H,19,24)
• InChIKey: RHSOGORWMRRTKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-5-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-(5-chloro-1,3-dimethylpyrazol-4-yl)-5-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-9-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: 13.226708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3745144
• LogD (pH = 7.4): 0.7382473
• Log P: 0.74587643
• 摩尔折射率: 104.5364 cm^3
• 极化性: 34.754574 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.53
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 1