methyl 3-chloro-4-({[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)carbamoyl}amino)benzoate

• ChemBase编号: 660530
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: C(=O)(Nc1c(cc(C(=O)OC)cc1)Cl)N(Cc1cn(nc1)CC)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)N(Cc1cnn(c1)CC)C
• InChI: InChI=1S/C16H19ClN4O3/c1-4-21-10-11(8-18-21)9-20(2)16(23)19-14-6-5-12(7-13(14)17)15(22)24-3/h5-8,10H,4,9H2,1-3H3,(H,19,23)
• InChIKey: WHDLIVOTAAFNMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4413502
• LogD (pH = 7.4): 2.4414032
• Log P: 2.4414256
• 摩尔折射率: 104.4858 cm^3
• 极化性: 34.56499 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.06
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6