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

• ChemBase编号: 724807
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C20H26N6O2/c27-20(18-16-26(23-22-18)11-10-24-12-14-28-15-13-24)21-7-3-8-25-9-6-17-4-1-2-5-19(17)25/h1-2,4-6,9,16H,3,7-8,10-15H2,(H,21,27)
• InChIKey: KAYCOSXIIPHJEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.729485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.520475
• LogD (pH = 7.4): 1.4238973
• Log P: 1.4646595
• 摩尔折射率: 118.9527 cm^3
• 极化性: 41.880024 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.84
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 8