N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 826191
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N(C1CC1)Cc1sc(cc1)C
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(s1)C)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H16N4O2S/c1-8-2-5-10(20-8)7-17(9-3-4-9)12(18)6-11-14-13(19)16-15-11/h2,5,9H,3-4,6-7H2,1H3,(H2,14,15,16,19)
• InChIKey: JTSPHMQQESASFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.4672
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7211264
• LogD (pH = 7.4): 1.6886519
• Log P: 1.7215594
• 摩尔折射率: 74.8953 cm^3
• 极化性: 28.389599 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 0.01
• LOG S: -2.65
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 5