3-(5-methylthiophen-2-yl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 470489
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1c(n2nccc2)cccc1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C19H17N5OS/c1-13-7-8-18(26-13)15-11-16(23-22-15)19(25)20-12-14-5-2-3-6-17(14)24-10-4-9-21-24/h2-11H,12H2,1H3,(H,20,25)(H,22,23)
• InChIKey: KDECOFWQYVZOAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9896345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5379248
• LogD (pH = 7.4): 3.5273645
• Log P: 3.5381234
• 摩尔折射率: 103.2827 cm^3
• 极化性: 39.862804 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.08
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5