N-(2-methylphenyl)-2-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 646852
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c1(c2sc(c3n[nH]cc3)cc2)n(CC(=O)Nc2c(C)cccc2)ccn1
• Canonical SMILES: O=C(Cn1ccnc1c1ccc(s1)c1cc[nH]n1)Nc1ccccc1C
• InChI: InChI=1S/C19H17N5OS/c1-13-4-2-3-5-14(13)22-18(25)12-24-11-10-20-19(24)17-7-6-16(26-17)15-8-9-21-23-15/h2-11H,12H2,1H3,(H,21,23)(H,22,25)
• InChIKey: TVILPFAVIYWGAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-2-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: N-(2-methylphenyl)-2-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]imidazol-1-yl}acetamide
• 别名: N-(2-methylphenyl)-2-{2-[5-(1H-pyrazol-3-yl)-2-thienyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.399335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4125063
• LogD (pH = 7.4): 3.6360445
• Log P: 3.6400425
• 摩尔折射率: 113.5398 cm^3
• 极化性: 40.092136 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: 2.73
• LOG S: -4.18
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5