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

• ChemBase编号: 526513
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCSc1ccccn1
• InChI: InChI=1S/C17H16N4O2S/c22-15-6-2-1-5-12(15)13-11-14(21-20-13)17(23)19-9-10-24-16-7-3-4-8-18-16/h1-8,11,22H,9-10H2,(H,19,23)(H,20,21)
• InChIKey: XDKLQHISDDOPFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.816337
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5445077
• LogD (pH = 7.4): 2.5320697
• Log P: 2.5482953
• 摩尔折射率: 95.5508 cm^3
• 极化性: 36.970566 Å^3
• 极化表面积: 90.9 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: 0.8
• LOG S: -1.78
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6