14-[5-methoxy-2-(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: 342821
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(n2nccc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)NCc2c1n1ccccc1n2)n1cccn1
• InChI: InChI=1S/C21H19N5O2/c1-28-14-6-7-18(26-10-4-8-23-26)15(11-14)16-12-20(27)22-13-17-21(16)25-9-3-2-5-19(25)24-17/h2-11,16H,12-13H2,1H3,(H,22,27)
• InChIKey: XMCNBNIOAAAXSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[5-methoxy-2-(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: 14-[5-methoxy-2-(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: 5-[5-methoxy-2-(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: 13.822944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9265575
• LogD (pH = 7.4): 1.2751713
• Log P: 1.2823167
• 摩尔折射率: 106.0193 cm^3
• 极化性: 40.30839 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.4
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 3