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

• ChemBase编号: 380270
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(Cn2nccc2)cccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccccc1Cn1cccn1)n1c(n2)cccc1
• InChI: InChI=1S/C21H19N5O/c27-20-12-17(16-7-2-1-6-15(16)14-25-10-5-9-23-25)21-18(13-22-20)24-19-8-3-4-11-26(19)21/h1-11,17H,12-14H2,(H,22,27)
• InChIKey: QRRJUCRGPWLQPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[2-(1H-pyrazol-1-ylmethyl)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-[2-(pyrazol-1-ylmethyl)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[2-(1H-pyrazol-1-ylmethyl)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: 13.945953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1503611
• LogD (pH = 7.4): 1.4993471
• Log P: 1.5065026
• 摩尔折射率: 114.7104 cm^3
• 极化性: 38.877777 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.88
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3