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

• ChemBase编号: 840860
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)NC(c1c(n(nc1)c1ncccc1)C)C
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)NC(c1cnn(c1C)c1ccccn1)C)C
• InChI: InChI=1S/C21H25N5O3/c1-6-29-21(28)19-12(2)18(14(4)24-19)20(27)25-13(3)16-11-23-26(15(16)5)17-9-7-8-10-22-17/h7-11,13,24H,6H2,1-5H3,(H,25,27)
• InChIKey: RGEBGQHHNRYPMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2139
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9237938
• LogD (pH = 7.4): 2.923342
• Log P: 2.923928
• 摩尔折射率: 112.3336 cm^3
• 极化性: 41.242344 Å^3
• 极化表面积: 101.9 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: 6
• 质子供体: 2
• Log P: 2.76
• LOG S: -7.38
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 5