N-cyclopropyl-N-(1H-indol-5-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 856710
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: C(=O)(c1[nH]nnc1)N(C1CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)c1cnn[nH]1
• InChI: InChI=1S/C15H15N5O/c21-15(14-8-17-19-18-14)20(12-2-3-12)9-10-1-4-13-11(7-10)5-6-16-13/h1,4-8,12,16H,2-3,9H2,(H,17,18,19)
• InChIKey: RYEMTGGTIDPYHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3H-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1233892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3131394
• LogD (pH = 7.4): 0.26937115
• Log P: 1.4033471
• 摩尔折射率: 79.762 cm^3
• 极化性: 30.527256 Å^3
• 极化表面积: 77.67 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: 0.51
• LOG S: -1.69
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4