6-methyl-14-(3-phenyl-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: 789089
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: n12c(nc3c1C(c1c(n[nH]c1)c1ccccc1)CC(=O)NC3)c(ccc2)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1c[nH]nc1c1ccccc1)n1c(n2)c(C)ccc1
• InChI: InChI=1S/C21H19N5O/c1-13-6-5-9-26-20-15(10-18(27)22-12-17(20)24-21(13)26)16-11-23-25-19(16)14-7-3-2-4-8-14/h2-9,11,15H,10,12H2,1H3,(H,22,27)(H,23,25)
• InChIKey: GBZUCSSFJPWRNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-14-(3-phenyl-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: 6-methyl-14-(3-phenyl-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: 10-methyl-5-(3-phenyl-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: 13.983656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7030433
• LogD (pH = 7.4): 2.1923306
• Log P: 2.2048504
• 摩尔折射率: 104.6872 cm^3
• 极化性: 40.24654 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: 1.59
• LOG S: -3.17
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 2