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

• ChemBase编号: 842961
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(c(c(cn1)C(NC(=O)CCCC(=O)OC)C)C)c1c(C)cccc1
• Canonical SMILES: COC(=O)CCCC(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C19H25N3O3/c1-13-8-5-6-9-17(13)22-15(3)16(12-20-22)14(2)21-18(23)10-7-11-19(24)25-4/h5-6,8-9,12,14H,7,10-11H2,1-4H3,(H,21,23)
• InChIKey: ZLFUZOWGIPHJMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.456995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5484688
• LogD (pH = 7.4): 2.5485613
• Log P: 2.5485625
• 摩尔折射率: 97.21 cm^3
• 极化性: 37.63276 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.11
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7