N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 743932
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C19H22FN5O/c1-13(2)18-21-8-9-24(18)14(3)19(26)22-10-15-11-23-25(12-15)17-6-4-16(20)5-7-17/h4-9,11-14H,10H2,1-3H3,(H,22,26)
• InChIKey: PQQXISSUOIQNEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-2-(2-isopropylimidazol-1-yl)propanamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.3852825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9107815
• LogD (pH = 7.4): 2.7288878
• Log P: 2.8615134
• 摩尔折射率: 98.0397 cm^3
• 极化性: 37.489246 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 2.69
• LOG S: -4.08
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6