N-{1-[({[3-fluoro-5-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 404698
• 分子式: C23H22F4N4O3
• 平均质量: 478.4393928
• 单一同位素质量: 478.16280346
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)NCc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C23H22F4N4O3/c1-34-20-5-3-2-4-16(20)6-7-21(32)30-19-12-29-31(13-19)14-22(33)28-11-15-8-17(23(25,26)27)10-18(24)9-15/h2-5,8-10,12-13H,6-7,11,14H2,1H3,(H,28,33)(H,30,32)
• InChIKey: BAOAMZANVWRHJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[({[3-fluoro-5-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-{1-[({[3-fluoro-5-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]pyrazol-4-yl}-3-(2-methoxyphenyl)propanamide
• 别名: N-[1-(2-{[3-fluoro-5-(trifluoromethyl)benzyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.768604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3997765
• LogD (pH = 7.4): 3.399776
• Log P: 3.3997939
• 摩尔折射率: 129.2167 cm^3
• 极化性: 43.170353 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.71
• LOG S: -6.91
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8