methyl 2-chloro-4-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)carbamoyl}amino)benzoate

• ChemBase编号: 847641
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: C(=O)(N(Cc1cn(nc1)C)CC(C)C)Nc1cc(c(C(=O)OC)cc1)Cl
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)NC(=O)N(Cc1cnn(c1)C)CC(C)C
• InChI: InChI=1S/C18H23ClN4O3/c1-12(2)9-23(11-13-8-20-22(3)10-13)18(25)21-14-5-6-15(16(19)7-14)17(24)26-4/h5-8,10,12H,9,11H2,1-4H3,(H,21,25)
• InChIKey: JYCWQLHELPCNTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-4-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)carbamoyl}amino)benzoate
• IUPAC传统名: methyl 2-chloro-4-{[(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino}benzoate
• 别名: methyl 2-chloro-4-[({isobutyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.449628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3288405
• LogD (pH = 7.4): 3.328916
• Log P: 3.3289208
• 摩尔折射率: 113.4814 cm^3
• 极化性: 38.23293 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.15
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7