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

• ChemBase编号: 791651
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C15H24N6O2/c22-14-4-2-7-20(14)8-6-17-15(23)13-11-21(19-18-13)10-12-3-1-5-16-9-12/h11-12,16H,1-10H2,(H,17,23)
• InChIKey: HXHNNIZUGUMNIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.732782
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.132146
• LogD (pH = 7.4): -3.6604025
• Log P: -1.0514677
• 摩尔折射率: 96.9827 cm^3
• 极化性: 32.467327 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: -1.07
• LOG S: -1.94
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6