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

• ChemBase编号: 683286
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1cc(c(C(=O)OC)cc1)Cl)C
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)NC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H21ClN4O3/c1-10-13(11(2)21-20-10)7-8-22(3)17(24)19-12-5-6-14(15(18)9-12)16(23)25-4/h5-6,9H,7-8H2,1-4H3,(H,19,24)(H,20,21)
• InChIKey: CGUKXQAFRMOOEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.495908
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5771413
• LogD (pH = 7.4): 2.580488
• Log P: 2.5805342
• 摩尔折射率: 99.0174 cm^3
• 极化性: 36.328125 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 2.66
• LOG S: -4.13
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6