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

• ChemBase编号: 847652
• 分子式: C13H16F3N5O
• 平均质量: 315.2942496
• 单一同位素质量: 315.13069482
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)NCC(F)(F)F
• InChI: InChI=1S/C13H16F3N5O/c1-8(2)11-17-3-4-21(11)6-9-5-10(20-19-9)12(22)18-7-13(14,15)16/h3-5,8H,6-7H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: QTEYAXPLCINLQO-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-trifluoroethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-isopropylimidazol-1-yl)methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.610803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8472805
• LogD (pH = 7.4): 1.6455615
• Log P: 1.6816558
• 摩尔折射率: 74.7823 cm^3
• 极化性: 26.753103 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -5.21
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4