3-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 640175
• 分子式: C9H12N6OS
• 平均质量: 252.29618
• 单一同位素质量: 252.07933003
• SMILES: c1([nH]nc(c1)C)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C9H12N6OS/c1-6-4-7(13-12-6)9(16)10-2-3-17-8-5-11-15-14-8/h4-5H,2-3H2,1H3,(H,10,16)(H,12,13)(H,11,14,15)
• InChIKey: AEOKXOKXPZTETA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.56177
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4178632
• LogD (pH = 7.4): -0.6350002
• Log P: -0.4140308
• 摩尔折射率: 66.5383 cm^3
• 极化性: 24.100946 Å^3
• 极化表面积: 99.35 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: 4
• 质子供体: 3
• Log P: -0.61
• LOG S: -1.83
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5