3-(2-ethyl-1H-imidazol-1-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide

• ChemBase编号: 575854
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n1(ncc(c1)CN(C(=O)CCn1c(ncc1)CC)C)c1ccc(cc1)F
• Canonical SMILES: CCc1nccn1CCC(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H22FN5O/c1-3-18-21-9-11-24(18)10-8-19(26)23(2)13-15-12-22-25(14-15)17-6-4-16(20)5-7-17/h4-7,9,11-12,14H,3,8,10,13H2,1-2H3
• InChIKey: OUEMWJKCOGGNFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methylpropanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2164652
• LogD (pH = 7.4): 2.0135112
• Log P: 2.2104516
• 摩尔折射率: 98.5674 cm^3
• 极化性: 37.490437 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.05
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7