5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 617713
• 分子式: C18H19F3N6O
• 平均质量: 392.3782696
• 单一同位素质量: 392.15724392
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H19F3N6O/c1-11(2)16-23-6-7-27(16)10-13-8-14(26-25-13)17(28)24-15(18(19,20)21)12-4-3-5-22-9-12/h3-9,11,15H,10H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: LSERZSXIJHLEPW-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-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-isopropylimidazol-1-yl)methyl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.571709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.352794
• LogD (pH = 7.4): 2.209643
• Log P: 2.2408705
• 摩尔折射率: 96.9082 cm^3
• 极化性: 35.325016 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -5.81
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5