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

• ChemBase编号: 509865
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1nc(nc1C)C)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H25N5O2/c1-10-17-11(2)20(18-10)7-6-16-14(22)12-8-13(21)19(9-12)15(3,4)5/h12H,6-9H2,1-5H3,(H,16,22)
• InChIKey: UVYPJRIBTYCVNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.416206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34525368
• LogD (pH = 7.4): -0.3443361
• Log P: -0.34432438
• 摩尔折射率: 94.9966 cm^3
• 极化性: 31.770607 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.02
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5