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

• ChemBase编号: 612273
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: C(=O)(N(C1CC1)Cc1sc(cc1)C)Cn1ncnc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(s1)C)Cn1cncn1
• InChI: InChI=1S/C13H16N4OS/c1-10-2-5-12(19-10)6-17(11-3-4-11)13(18)7-16-9-14-8-15-16/h2,5,8-9,11H,3-4,6-7H2,1H3
• InChIKey: JKFDETMLDIVHHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5815543
• LogD (pH = 7.4): 1.5817564
• Log P: 1.5817589
• 摩尔折射率: 85.6057 cm^3
• 极化性: 27.831938 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.76
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5