2-[2-(5-tert-butyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide

• ChemBase编号: 412570
• 分子式: C18H18F3N5O
• 平均质量: 377.3636296
• 单一同位素质量: 377.14634488
• SMILES: c1(c2n(CC(=O)Nc3c(c(c(cc3)F)F)F)ccn2)n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1F)F)F)Cn1ccnc1c1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H18F3N5O/c1-18(2,3)13-8-12(24-25-13)17-22-6-7-26(17)9-14(27)23-11-5-4-10(19)15(20)16(11)21/h4-8H,9H2,1-3H3,(H,23,27)(H,24,25)
• InChIKey: GRCZRNWNNOLHIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-tert-butyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
• IUPAC传统名: 2-[2-(5-tert-butyl-1H-pyrazol-3-yl)imidazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
• 别名: 2-[2-(5-tert-butyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.3400545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5026488
• LogD (pH = 7.4): 3.597275
• Log P: 3.5987048
• 摩尔折射率: 105.881 cm^3
• 极化性: 35.12011 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: 2.69
• LOG S: -4.25
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5