N-(5-oxo-1-propylpyrrolidin-3-yl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 584422
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C16H26N6O2/c1-2-7-21-9-12(8-15(21)23)18-16(24)14-10-22(20-19-14)13-5-3-11(17)4-6-13/h10-13H,2-9,17H2,1H3,(H,18,24)/t11-,12?,13+
• InChIKey: RYWZHNULWVXPNA-ZIHWECLZSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-oxo-1-propylpyrrolidin-3-yl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(5-oxo-1-propylpyrrolidin-3-yl)-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.832104
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1188278
• LogD (pH = 7.4): -2.8308961
• Log P: -0.2508721
• 摩尔折射率: 100.6361 cm^3
• 极化性: 34.29802 Å^3
• 极化表面积: 106.14 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: 5
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.05
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5