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

• ChemBase编号: 331557
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C20H26N6O/c1-13(2)19-22-8-9-26(19)12-16-11-18(25-24-16)20(27)23-15(4)10-17-14(3)6-5-7-21-17/h5-9,11,13,15H,10,12H2,1-4H3,(H,23,27)(H,24,25)
• InChIKey: PWPUCODILGVGTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.632341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5181875
• LogD (pH = 7.4): 2.4447677
• Log P: 2.4851725
• 摩尔折射率: 105.4251 cm^3
• 极化性: 39.58133 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: 2.0
• LOG S: -5.67
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6