4-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-cyclopropylpyridine-2-carboxamide

• ChemBase编号: 784623
• 分子式: C20H19ClN4O
• 平均质量: 366.84406
• 单一同位素质量: 366.12473893
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)c1cc(C(=O)NC2CC2)ncc1
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)c1ccnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H19ClN4O/c21-12-1-4-17-15(9-12)16-11-25(8-6-18(16)24-17)14-5-7-22-19(10-14)20(26)23-13-2-3-13/h1,4-5,7,9-10,13,24H,2-3,6,8,11H2,(H,23,26)
• InChIKey: GPTKSQGTWIONEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-cyclopropylpyridine-2-carboxamide
• IUPAC传统名: 4-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-cyclopropylpyridine-2-carboxamide
• 别名: 4-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-N-cyclopropyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.6516075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.888849
• LogD (pH = 7.4): 2.9470167
• Log P: 2.9478164
• 摩尔折射率: 102.9454 cm^3
• 极化性: 39.568626 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.77
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3