3-(2-hydroxyphenyl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 525392
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1c(n[nH]c1)c1sccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C18H15N5O2S/c24-15-5-2-1-4-12(15)13-8-14(22-21-13)18(25)19-9-11-10-20-23-17(11)16-6-3-7-26-16/h1-8,10,24H,9H2,(H,19,25)(H,20,23)(H,21,22)
• InChIKey: AAQBCFPNKUOYAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.814435
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.8398972
• LogD (pH = 7.4): 2.8238883
• Log P: 2.8401384
• 摩尔折射率: 100.2972 cm^3
• 极化性: 39.387474 Å^3
• 极化表面积: 106.69 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 4
• Log P: 1.22
• LOG S: -2.33
• 极化表面积: 106.69 Å^2