3-(3-fluorophenyl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 538298
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CNC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C17H18FN5O/c1-2-7-23-8-6-19-15(23)11-20-17(24)14-10-21-22-16(14)12-4-3-5-13(18)9-12/h3-6,8-10H,2,7,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: IMVWWEWJRZIKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-[(1-propylimidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.653095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7733601
• LogD (pH = 7.4): 2.2905931
• Log P: 2.3096998
• 摩尔折射率: 89.7648 cm^3
• 极化性: 34.276592 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: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.18
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6