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

• ChemBase编号: 408006
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCCCn1ccc2c1cccc2)CC
• InChI: InChI=1S/C20H26N6O2/c1-3-24(4-2)19(27)15-26-14-17(22-23-26)20(28)21-11-7-12-25-13-10-16-8-5-6-9-18(16)25/h5-6,8-10,13-14H,3-4,7,11-12,15H2,1-2H3,(H,21,28)
• InChIKey: AGMVUIHHXCGVSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-[3-(1H-indol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-[3-(indol-1-yl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-[3-(1H-indol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.714108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4965237
• LogD (pH = 7.4): 1.4965055
• Log P: 1.4965241
• 摩尔折射率: 119.0565 cm^3
• 极化性: 41.67875 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -5.01
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7