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

• ChemBase编号: 759500
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc(c1)n1cccn1)n1c(n2)ccc(c1)C
• InChI: InChI=1S/C21H19N5O/c1-14-6-7-19-24-18-12-22-20(27)11-17(21(18)25(19)13-14)15-4-2-5-16(10-15)26-9-3-8-23-26/h2-10,13,17H,11-12H2,1H3,(H,22,27)
• InChIKey: NLNNKJWWNJEFQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-14-[3-(1H-pyrazol-1-yl)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 4-methyl-14-[3-(pyrazol-1-yl)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 8-methyl-5-[3-(1H-pyrazol-1-yl)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: 14.031048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4210742
• LogD (pH = 7.4): 1.9394778
• Log P: 1.9534094
• 摩尔折射率: 104.5973 cm^3
• 极化性: 39.558357 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: 1.98
• LOG S: -3.5
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2