3-(5-methylthiophen-2-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 596840
• 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)NCc1cn(nc1)c1ccccc1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H17N5OS/c1-13-7-8-18(26-13)16-9-17(23-22-16)19(25)20-10-14-11-21-24(12-14)15-5-3-2-4-6-15/h2-9,11-12H,10H2,1H3,(H,20,25)(H,22,23)
• InChIKey: ZVDDVNPTPLTIOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylthiophen-2-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylthiophen-2-yl)-N-[(1-phenylpyrazol-4-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-thienyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.989607
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.53795
• LogD (pH = 7.4): 3.5273643
• Log P: 3.5381234
• 摩尔折射率: 103.2827 cm^3
• 极化性: 39.86205 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