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

• ChemBase编号: 720507
• 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(n2cncc2)cccc1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C19H17N5OS/c1-13-6-7-18(26-13)15-10-16(23-22-15)19(25)21-11-14-4-2-3-5-17(14)24-9-8-20-12-24/h2-10,12H,11H2,1H3,(H,21,25)(H,22,23)
• InChIKey: UEMKYDUJYZFDGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.990829
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.740512
• LogD (pH = 7.4): 3.172338
• Log P: 3.2154694
• 摩尔折射率: 112.8694 cm^3
• 极化性: 39.871494 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: 2.47
• LOG S: -3.96
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5