1-cyclopentyl-N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 599727
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1nc(nc1C)C)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C16H25N5O2/c1-11-18-12(2)21(19-11)8-7-17-16(23)13-9-15(22)20(10-13)14-5-3-4-6-14/h13-14H,3-10H2,1-2H3,(H,17,23)
• InChIKey: GDCZERGVIHXRSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.371754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.015787961
• LogD (pH = 7.4): 0.016706964
• Log P: 0.016718699
• 摩尔折射率: 97.6042 cm^3
• 极化性: 32.88668 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.33
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5