14-[1-(3-methylphenyl)-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: 454718
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cn(nc1)c1cc(ccc1)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cnn(c1)c1cccc(c1)C)n1c(n2)cccc1
• InChI: InChI=1S/C21H19N5O/c1-14-5-4-6-16(9-14)26-13-15(11-23-26)17-10-20(27)22-12-18-21(17)25-8-3-2-7-19(25)24-18/h2-9,11,13,17H,10,12H2,1H3,(H,22,27)
• InChIKey: RZANAQVPOOSDCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[1-(3-methylphenyl)-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: 14-[1-(3-methylphenyl)pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[1-(3-methylphenyl)-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: 13.871033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5978442
• LogD (pH = 7.4): 1.9462695
• Log P: 1.9534094
• 摩尔折射率: 104.5973 cm^3
• 极化性: 39.55987 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: 1.75
• LOG S: -3.3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2