5-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase编号: 784146
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: C1(c2c(n3nccc3)ccc(c2)OC)c2c(NC(=O)C1)cc1c(c2)cn[nH]1
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1cc1cn[nH]c1c2)n1cccn1
• InChI: InChI=1S/C20H17N5O2/c1-27-13-3-4-19(25-6-2-5-22-25)16(8-13)14-9-20(26)23-18-10-17-12(7-15(14)18)11-21-24-17/h2-8,10-11,14H,9H2,1H3,(H,21,24)(H,23,26)
• InChIKey: IQWXXIFHMFQPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one
• IUPAC传统名: 5-[5-methoxy-2-(pyrazol-1-yl)phenyl]-1H,5H,6H,8H-pyrido[3,2-f]indazol-7-one
• 别名: 5-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

理论计算性质

JChem

• Acid pKa: 11.998062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1885731
• LogD (pH = 7.4): 2.1886394
• Log P: 2.188651
• 摩尔折射率: 103.6695 cm^3
• 极化性: 39.814125 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 3.22
• LOG S: -4.57
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 3