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

• ChemBase编号: 433418
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H24N6O/c26-19(18-13-25(24-23-18)12-14-4-3-8-20-10-14)21-9-7-15-11-22-17-6-2-1-5-16(15)17/h1-2,5-6,11,13-14,20,22H,3-4,7-10,12H2,(H,21,26)
• InChIKey: QPUXPXSMJJMXLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.74483
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4927922
• LogD (pH = 7.4): -1.0210757
• Log P: 1.5895822
• 摩尔折射率: 112.2512 cm^3
• 极化性: 39.34603 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.04
• LOG S: -2.65
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 6