2,2-dimethyl-1-(thiophen-2-yl)-N-(4H-1,2,4-triazol-4-yl)cyclopropane-1-carboxamide

• ChemBase编号: 836066
• 分子式: C12H14N4OS
• 平均质量: 262.33076
• 单一同位素质量: 262.08883209
• SMILES: C1(C(C1)(C)C)(C(=O)Nn1cnnc1)c1sccc1
• Canonical SMILES: O=C(C1(CC1(C)C)c1cccs1)Nn1cnnc1
• InChI: InChI=1S/C12H14N4OS/c1-11(2)6-12(11,9-4-3-5-18-9)10(17)15-16-7-13-14-8-16/h3-5,7-8H,6H2,1-2H3,(H,15,17)
• InChIKey: KNMBHESVQPMLLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-(thiophen-2-yl)-N-(4H-1,2,4-triazol-4-yl)cyclopropane-1-carboxamide
• IUPAC传统名: 2,2-dimethyl-1-(thiophen-2-yl)-N-(1,2,4-triazol-4-yl)cyclopropane-1-carboxamide
• 别名: 2,2-dimethyl-1-(2-thienyl)-N-4H-1,2,4-triazol-4-ylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.302359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60527474
• LogD (pH = 7.4): 0.60530823
• Log P: 0.60531354
• 摩尔折射率: 71.4144 cm^3
• 极化性: 26.080717 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.2
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3