3-(3-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide

• ChemBase编号: 789910
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: c1(c([nH]nc1C)C)CNC(=O)CC(c1cc(O)ccc1)c1cc(Cl)ccc1
• Canonical SMILES: O=C(CC(c1cccc(c1)Cl)c1cccc(c1)O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H22ClN3O2/c1-13-20(14(2)25-24-13)12-23-21(27)11-19(15-5-3-7-17(22)9-15)16-6-4-8-18(26)10-16/h3-10,19,26H,11-12H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: LHXMCQNPRXGKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide
• IUPAC传统名: 3-(3-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide
• 别名: 3-(3-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.438707
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.55031
• LogD (pH = 7.4): 3.5492203
• Log P: 3.5531871
• 摩尔折射率: 108.156 cm^3
• 极化性: 40.88474 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 3.07
• LOG S: -5.64
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6