8-chloro-N-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxamide

• ChemBase编号: 621159
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)N1Cc2c([nH]c3c2cc(cc3)Cl)CC1
• Canonical SMILES: COc1nn(c(c1NC(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2)C)C
• InChI: InChI=1S/C18H20ClN5O2/c1-10-16(17(26-3)22-23(10)2)21-18(25)24-7-6-15-13(9-24)12-8-11(19)4-5-14(12)20-15/h4-5,8,20H,6-7,9H2,1-3H3,(H,21,25)
• InChIKey: QNQNJEOUTAWCTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxamide
• IUPAC传统名: 8-chloro-N-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxamide
• 别名: 8-chloro-N-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.325181
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5474246
• LogD (pH = 7.4): 2.5469484
• Log P: 2.5474384
• 摩尔折射率: 114.0223 cm^3
• 极化性: 38.820015 Å^3
• 极化表面积: 75.18 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: 2
• Log P: 2.55
• LOG S: -4.1
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 2