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

• ChemBase编号: 651199
• 分子式: C14H14N6O2S
• 平均质量: 330.36496
• 单一同位素质量: 330.08989472
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C14H14N6O2S/c21-12-4-2-1-3-9(12)10-7-11(19-18-10)13(22)15-5-6-23-14-16-8-17-20-14/h1-4,7-8,21H,5-6H2,(H,15,22)(H,18,19)(H,16,17,20)
• InChIKey: WOBHDXQSMJEHRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3908925
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.4679856
• LogD (pH = 7.4): 1.170266
• Log P: 1.4734246
• 摩尔折射率: 89.729 cm^3
• 极化性: 33.825554 Å^3
• 极化表面积: 119.58 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: 5
• 质子供体: 4
• Log P: -0.31
• LOG S: -2.07
• 极化表面积: 119.58 Å^2
• 可自由旋转的化学键: 6