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

• ChemBase编号: 609022
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NC(c1ncncc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)NC(c1ccncn1)C
• InChI: InChI=1S/C17H21N7O/c1-11(2)16-19-6-7-24(16)9-13-8-15(23-22-13)17(25)21-12(3)14-4-5-18-10-20-14/h4-8,10-12H,9H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: LHMPOMAVUPSRPU-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-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-isopropylimidazol-1-yl)methyl]-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-[1-(4-pyrimidinyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.604559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34336036
• LogD (pH = 7.4): 1.1414045
• Log P: 1.1766462
• 摩尔折射率: 94.5808 cm^3
• 极化性: 35.106956 Å^3
• 极化表面积: 101.38 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: 6
• 质子供体: 2
• Log P: 0.46
• LOG S: -4.66
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5