(2S)-2-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-4-methylpentanamide

• ChemBase编号: 492301
• 分子式: C22H24ClFN4O
• 平均质量: 414.9035632
• 单一同位素质量: 414.16226731
• SMILES: n1c(c(cn1c1ccc(cc1)F)CN[C@H](C(=O)N)CC(C)C)c1c(Cl)cccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N)NCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H24ClFN4O/c1-14(2)11-20(22(25)29)26-12-15-13-28(17-9-7-16(24)8-10-17)27-21(15)18-5-3-4-6-19(18)23/h3-10,13-14,20,26H,11-12H2,1-2H3,(H2,25,29)/t20-/m0/s1
• InChIKey: KMLSUAQGSJEUBV-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-4-methylpentanamide
• IUPAC传统名: (2S)-2-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}amino)-4-methylpentanamide
• 别名: N~2~-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-L-leucinamide

理论计算性质

JChem

• Acid pKa: 15.323774
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.170594
• LogD (pH = 7.4): 3.8745615
• Log P: 4.8911505
• 摩尔折射率: 113.5274 cm^3
• 极化性: 45.50124 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.78
• LOG S: -4.83
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 7