methyl 3-({1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}carbamoyl)benzoate

• ChemBase编号: 607921
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(c(c(cn1)C(NC(=O)c1cc(C(=O)OC)ccc1)C)C)c1c(C)cccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C22H23N3O3/c1-14-8-5-6-11-20(14)25-16(3)19(13-23-25)15(2)24-21(26)17-9-7-10-18(12-17)22(27)28-4/h5-13,15H,1-4H3,(H,24,26)
• InChIKey: FPQCLJFNCRTCEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}carbamoyl)benzoate
• IUPAC传统名: methyl 3-({1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}carbamoyl)benzoate
• 别名: methyl 3-[({1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}amino)carbonyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.236532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9907947
• LogD (pH = 7.4): 3.9908872
• Log P: 3.9908886
• 摩尔折射率: 109.6424 cm^3
• 极化性: 41.453598 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: 4.25
• LOG S: -6.37
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5