3-(5-methylthiophen-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 421356
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C18H16N6OS/c1-12-6-7-17(26-12)14-8-15(23-22-14)18(25)20-9-13-4-2-3-5-16(13)24-11-19-10-21-24/h2-8,10-11H,9H2,1H3,(H,20,25)(H,22,23)
• InChIKey: YLQORAKAEYPCRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylthiophen-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylthiophen-2-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-thienyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.9896345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8513646
• LogD (pH = 7.4): 2.8408444
• Log P: 2.8516037
• 摩尔折射率: 102.4568 cm^3
• 极化性: 38.977722 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.41
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5