3-(4-fluorophenyl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 558470
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1[nH]nc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H20FN5O/c1-12(2)10-24-11-20-8-15(24)9-21-18(25)17-7-16(22-23-17)13-3-5-14(19)6-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: UPHDHZIWFQARHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.427464
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.966175
• LogD (pH = 7.4): 2.4050226
• Log P: 2.4415083
• 摩尔折射率: 94.6644 cm^3
• 极化性: 36.111004 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: 1.34
• LOG S: -2.83
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6