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

• ChemBase编号: 762872
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)c1[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C14H15N5O/c1-10-8-11-4-2-3-5-13(11)19(10)7-6-15-14(20)12-9-16-18-17-12/h2-5,8-9H,6-7H2,1H3,(H,15,20)(H,16,17,18)
• InChIKey: ICQPIPQJVZLQRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.160919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1311439
• LogD (pH = 7.4): 0.10466003
• Log P: 1.2145917
• 摩尔折射率: 77.1769 cm^3
• 极化性: 29.338377 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: 1.81
• LOG S: -2.71
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4