N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-5-methylthiophen-2-yl]-2,2-dimethylpropanamide

• ChemBase编号: 850216
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)c1nc(n[nH]1)C1CC1
• Canonical SMILES: Cc1sc(c(c1)c1[nH]nc(n1)C1CC1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C15H20N4OS/c1-8-7-10(12-16-11(18-19-12)9-5-6-9)13(21-8)17-14(20)15(2,3)4/h7,9H,5-6H2,1-4H3,(H,17,20)(H,16,18,19)
• InChIKey: IOPZBDJFZVIMSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-5-methylthiophen-2-yl]-2,2-dimethylpropanamide
• IUPAC传统名: N-[3-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-5-methylthiophen-2-yl]-2,2-dimethylpropanamide
• 别名: N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-5-methyl-2-thienyl]-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 7.4389453
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4292874
• LogD (pH = 7.4): 4.163062
• Log P: 4.43415
• 摩尔折射率: 95.9321 cm^3
• 极化性: 32.08759 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.31
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4