2-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 684840
• 分子式: C9H14N4OS
• 平均质量: 226.29866
• 单一同位素质量: 226.08883209
• SMILES: C(=O)(Nc1nc(ns1)C)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C9H14N4OS/c1-6-4-3-5-13(6)9(14)11-8-10-7(2)12-15-8/h6H,3-5H2,1-2H3,(H,10,11,12,14)
• InChIKey: WORZSSOLHAMZMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxamide
• 别名: 2-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.229222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6966739
• LogD (pH = 7.4): 1.6960667
• Log P: 1.6966876
• 摩尔折射率: 60.4703 cm^3
• 极化性: 21.764868 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.74
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1