methyl 2-chloro-5-({methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]carbamoyl}amino)benzoate

• ChemBase编号: 327129
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: c1(C(=O)OC)c(ccc(NC(=O)N(CCCc2cn(nc2)C)C)c1)Cl
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)NC(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C17H21ClN4O3/c1-21(8-4-5-12-10-19-22(2)11-12)17(24)20-13-6-7-15(18)14(9-13)16(23)25-3/h6-7,9-11H,4-5,8H2,1-3H3,(H,20,24)
• InChIKey: QPZPSNMIBQYOLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-5-({methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 2-chloro-5-({methyl[3-(1-methylpyrazol-4-yl)propyl]carbamoyl}amino)benzoate
• 别名: methyl 2-chloro-5-[({methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.0689745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8177435
• LogD (pH = 7.4): 2.8178453
• Log P: 2.8178475
• 摩尔折射率: 109.0932 cm^3
• 极化性: 36.399902 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: 2.48
• LOG S: -3.98
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7