5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 369743
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NC1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C20H32N6O/c1-13(2)17-21-7-8-26(17)12-14-9-16(24-23-14)18(27)22-15-10-19(3,4)25-20(5,6)11-15/h7-9,13,15,25H,10-12H2,1-6H3,(H,22,27)(H,23,24)
• InChIKey: JHIKTUFRUCJJBB-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-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-isopropylimidazol-1-yl)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.624875
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2989464
• LogD (pH = 7.4): -0.85593724
• Log P: 0.37958086
• 摩尔折射率: 107.6026 cm^3
• 极化性: 40.96769 Å^3
• 极化表面积: 87.63 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: 4
• 质子供体: 3
• Log P: 1.0
• LOG S: -2.77
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5