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

• ChemBase编号: 486104
• 分子式: C14H14N6OS
• 平均质量: 314.36556
• 单一同位素质量: 314.0949801
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C14H14N6OS/c21-13(15-6-7-22-14-16-9-18-20-14)11-8-17-19-12(11)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,15,21)(H,17,19)(H,16,18,20)
• InChIKey: GTYZIUFQNFVBDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.406261
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8517238
• LogD (pH = 7.4): 1.5687895
• Log P: 1.8569888
• 摩尔折射率: 87.8706 cm^3
• 极化性: 33.198513 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: 2.11
• LOG S: -3.29
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6