N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 406980
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1nnn(c1)c1ccccc1)c[nH]2
• InChI: InChI=1S/C20H19N5O2/c1-27-16-7-8-18-17(11-16)14(12-22-18)9-10-21-20(26)19-13-25(24-23-19)15-5-3-2-4-6-15/h2-8,11-13,22H,9-10H2,1H3,(H,21,26)
• InChIKey: KFEARUNKPGYIGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.634099
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0925798
• LogD (pH = 7.4): 3.0925577
• Log P: 3.0925803
• 摩尔折射率: 103.2971 cm^3
• 极化性: 40.368515 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.8
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6