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

• ChemBase编号: 621515
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCSCCC
• Canonical SMILES: CCCSCCNC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C15H19N3O2S/c1-2-8-21-9-7-16-15(20)14-10-13(17-18-14)11-3-5-12(19)6-4-11/h3-6,10,19H,2,7-9H2,1H3,(H,16,20)(H,17,18)
• InChIKey: CIYKZYRCJXCVMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.149764
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5690608
• LogD (pH = 7.4): 2.5616093
• Log P: 2.569179
• 摩尔折射率: 86.7908 cm^3
• 极化性: 33.793327 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.49
• LOG S: -2.12
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7