methyl 4-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]benzoate

• ChemBase编号: 520970
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n1(c(c(cn1)C(NCc1ccc(C(=O)OC)cc1)C)C)c1cc(F)ccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C21H22FN3O2/c1-14(23-12-16-7-9-17(10-8-16)21(26)27-3)20-13-24-25(15(20)2)19-6-4-5-18(22)11-19/h4-11,13-14,23H,12H2,1-3H3
• InChIKey: CENSEVPBKJLAMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]benzoate
• 别名: methyl 4-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3750441
• LogD (pH = 7.4): 3.0764952
• Log P: 4.1042013
• 摩尔折射率: 104.0905 cm^3
• 极化性: 39.874588 Å^3
• 极化表面积: 56.15 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: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.56
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6