3-(4-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)-1H-pyrazole

• ChemBase编号: 503262
• 分子式: C21H17ClN4O
• 平均质量: 376.83888
• 单一同位素质量: 376.10908886
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C21H17ClN4O/c22-15-5-6-19-16(11-15)17-12-26(10-8-20(17)24-19)21(27)14-3-1-13(2-4-14)18-7-9-23-25-18/h1-7,9,11,24H,8,10,12H2,(H,23,25)
• InChIKey: JIXSARXSUXMSMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)-1H-pyrazole
• IUPAC传统名: 3-(4-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)-1H-pyrazole
• 别名: 8-chloro-2-[4-(1H-pyrazol-3-yl)benzoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.669532
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7668173
• LogD (pH = 7.4): 3.766964
• Log P: 3.7669659
• 摩尔折射率: 107.1828 cm^3
• 极化性: 42.383793 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.45
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2