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

• ChemBase编号: 574417
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NC(Cc1sccc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)Cc1cccs1
• InChI: InChI=1S/C18H23N5OS/c1-12(2)17-19-6-7-23(17)11-14-10-16(22-21-14)18(24)20-13(3)9-15-5-4-8-25-15/h4-8,10,12-13H,9,11H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: MKHZIDJCFQCNJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-[1-(thiophen-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-isopropylimidazol-1-yl)methyl]-N-[1-(thiophen-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-[1-methyl-2-(2-thienyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.632439
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2347767
• LogD (pH = 7.4): 3.0339272
• Log P: 3.0729043
• 摩尔折射率: 100.1189 cm^3
• 极化性: 37.38272 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -5.84
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6