5-(4-methylphenyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 602221
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H16N6OS/c1-10-2-4-11(5-3-10)12-8-13(19-18-12)15(22)16-6-7-23-14-9-17-21-20-14/h2-5,8-9H,6-7H2,1H3,(H,16,22)(H,18,19)(H,17,20,21)
• InChIKey: VIMGRUIQEUJCIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.551423
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9973441
• LogD (pH = 7.4): 1.7731743
• Log P: 2.001096
• 摩尔折射率: 91.7522 cm^3
• 极化性: 34.94937 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.73
• LOG S: -3.93
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6