N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 485881
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NCCc1c([nH]c2c1cc(cc2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)c(CCNC(=O)c1nnc3n1CCCC3)c([nH]2)C
• InChI: InChI=1S/C18H20ClN5O/c1-11-13(14-10-12(19)5-6-15(14)21-11)7-8-20-18(25)17-23-22-16-4-2-3-9-24(16)17/h5-6,10,21H,2-4,7-9H2,1H3,(H,20,25)
• InChIKey: CWHRPVAUCXMRHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.810955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2799282
• LogD (pH = 7.4): 2.2799978
• Log P: 2.2800002
• 摩尔折射率: 99.9236 cm^3
• 极化性: 37.696583 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.27
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4