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

• ChemBase编号: 840419
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C18H22N6O/c25-18(20-10-15-8-14-5-1-2-6-16(14)21-15)17-12-24(23-22-17)11-13-4-3-7-19-9-13/h1-2,5-6,8,12-13,19,21H,3-4,7,9-11H2,(H,20,25)
• InChIKey: QXEFTKSUJDGEIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7947445
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8614564
• LogD (pH = 7.4): -1.3898423
• Log P: 1.2275169
• 摩尔折射率: 107.3737 cm^3
• 极化性: 37.50214 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.91
• LOG S: -2.44
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5