1-cyclopentyl-5-oxo-N-[3-(1H-1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide

• ChemBase编号: 472580
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCn1ncnc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCCn1cncn1
• InChI: InChI=1S/C15H23N5O2/c21-14-8-12(9-20(14)13-4-1-2-5-13)15(22)17-6-3-7-19-11-16-10-18-19/h10-13H,1-9H2,(H,17,22)
• InChIKey: NQWBNQXRFDZCNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-[3-(1H-1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-5-oxo-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.364694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60307
• LogD (pH = 7.4): -0.602828
• Log P: -0.6028249
• 摩尔折射率: 93.4045 cm^3
• 极化性: 31.207682 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.88
• LOG S: -1.99
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6