N-(1H-indol-4-ylmethyl)-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 759044
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H21N5O/c27-21(23-14-17-9-4-10-19-18(17)11-12-22-19)20-15-26(25-24-20)13-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-12,15,22H,5,8,13-14H2,(H,23,27)
• InChIKey: CHYSIWWKJWXFJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.669017
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7613344
• LogD (pH = 7.4): 3.7613142
• Log P: 3.761335
• 摩尔折射率: 116.5892 cm^3
• 极化性: 40.709568 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.29
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7