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

• ChemBase编号: 371902
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1nnn(c1)CC(=O)N(CC)CC
• InChI: InChI=1S/C16H28N6O2/c1-4-20(5-2)15(23)12-22-11-14(18-19-22)16(24)17-10-13-8-7-9-21(13)6-3/h11,13H,4-10,12H2,1-3H3,(H,17,24)
• InChIKey: NOHQEFVDTKUCAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.694852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6383731
• LogD (pH = 7.4): -0.8734056
• Log P: 0.15342246
• 摩尔折射率: 104.0978 cm^3
• 极化性: 35.091278 Å^3
• 极化表面积: 83.36 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: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.82
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5