3-amino-N-methyl-N-[1-(thiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 734360
• 分子式: C10H13N5OS
• 平均质量: 251.30812
• 单一同位素质量: 251.08408106
• SMILES: c1(nc(n[nH]1)N)C(=O)N(C(c1sccc1)C)C
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)N(C(c1cccs1)C)C
• InChI: InChI=1S/C10H13N5OS/c1-6(7-4-3-5-17-7)15(2)9(16)8-12-10(11)14-13-8/h3-6H,1-2H3,(H3,11,12,13,14)
• InChIKey: YXUABPGGRAKBLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-methyl-N-[1-(thiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-amino-N-methyl-N-[1-(thiophen-2-yl)ethyl]-2H-1,2,4-triazole-3-carboxamide
• 别名: 3-amino-N-methyl-N-[1-(2-thienyl)ethyl]-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8286085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.16825
• LogD (pH = 7.4): 1.0365924
• Log P: 1.1702371
• 摩尔折射率: 67.8362 cm^3
• 极化性: 24.096867 Å^3
• 极化表面积: 87.9 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: 2
• Log P: 0.21
• LOG S: -2.52
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3