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

• ChemBase编号: 462427
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H21N5O/c27-21(22-12-15-25-13-11-18-8-4-5-9-20(18)25)19-16-26(24-23-19)14-10-17-6-2-1-3-7-17/h1-9,11,13,16H,10,12,14-15H2,(H,22,27)
• InChIKey: UGBOHYCVYWNYHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.711339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6176896
• LogD (pH = 7.4): 3.6176713
• Log P: 3.61769
• 摩尔折射率: 116.3613 cm^3
• 极化性: 40.710968 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -6.41
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7