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

• ChemBase编号: 835531
• 分子式: C26H24FN3O3
• 平均质量: 445.4854632
• 单一同位素质量: 445.18016986
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCc1ccc(C(=O)OC)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(c(c1)CNCc1ccc(cc1)C(=O)OC)c1cccc(c1)F
• InChI: InChI=1S/C26H24FN3O3/c1-32-24-12-10-23(11-13-24)30-17-21(25(29-30)20-4-3-5-22(27)14-20)16-28-15-18-6-8-19(9-7-18)26(31)33-2/h3-14,17,28H,15-16H2,1-2H3
• InChIKey: IAPDSZVNQLBCOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4560077
• LogD (pH = 7.4): 4.068967
• Log P: 5.3634696
• 摩尔折射率: 125.7494 cm^3
• 极化性: 49.742043 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.89
• LOG S: -6.37
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7