ethyl 2,4-dimethyl-5-({1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}carbamoyl)-1H-pyrrole-3-carboxylate

• ChemBase编号: 554527
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(c(c([nH]c1C)C(=O)NC(c1c(n(nc1)c1c(C)cccc1)C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C23H28N4O3/c1-7-30-23(29)20-14(3)21(25-16(20)5)22(28)26-15(4)18-12-24-27(17(18)6)19-11-9-8-10-13(19)2/h8-12,15,25H,7H2,1-6H3,(H,26,28)
• InChIKey: SQCLBRULDWNGON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.12248
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0604696
• LogD (pH = 7.4): 4.060491
• Log P: 4.0605645
• 摩尔折射率: 119.2182 cm^3
• 极化性: 44.546555 Å^3
• 极化表面积: 89.01 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: 2
• Log P: 4.62
• LOG S: -8.36
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 5