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

• ChemBase编号: 565156
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: n1(c(c(cn1)C(NC(=O)c1cc(C(=O)OC)ccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C21H20FN3O3/c1-13(24-20(26)15-6-4-7-16(10-15)21(27)28-3)19-12-23-25(14(19)2)18-9-5-8-17(22)11-18/h4-13H,1-3H3,(H,24,26)
• InChIKey: CRHAVTGJEPVFSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.23655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.620075
• LogD (pH = 7.4): 3.6201677
• Log P: 3.6201692
• 摩尔折射率: 104.8176 cm^3
• 极化性: 39.365036 Å^3
• 极化表面积: 73.22 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: 5
• 质子供体: 1
• Log P: 4.09
• LOG S: -6.51
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5