methyl 4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]benzoate

• ChemBase编号: 732940
• 分子式: C21H21F2N3O2
• 平均质量: 385.4071464
• 单一同位素质量: 385.16018337
• SMILES: n1(c(c(cn1)C(NCc1ccc(C(=O)OC)cc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C21H21F2N3O2/c1-13(24-11-15-4-6-16(7-5-15)21(27)28-3)18-12-25-26(14(18)2)20-9-8-17(22)10-19(20)23/h4-10,12-13,24H,11H2,1-3H3
• InChIKey: AAYOAKXYQMHMJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]benzoate
• 别名: methyl 4-[({1-[1-(2,4-difluorophenyl)-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): 1.5189601
• LogD (pH = 7.4): 3.220775
• Log P: 4.2469034
• 摩尔折射率: 104.3069 cm^3
• 极化性: 39.557526 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: 3.77
• LOG S: -5.84
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6