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

• ChemBase编号: 470724
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1cc(C(=O)OC)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(CCc1c(C)n[nH]c1C)C)C(=O)OC
• InChI: InChI=1S/C18H24N4O4/c1-11-14(12(2)21-20-11)8-9-22(3)18(24)19-15-10-13(17(23)26-5)6-7-16(15)25-4/h6-7,10H,8-9H2,1-5H3,(H,19,24)(H,20,21)
• InChIKey: FRSOABFEKCIVBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.693208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8154253
• LogD (pH = 7.4): 1.8187544
• Log P: 1.8188183
• 摩尔折射率: 100.6758 cm^3
• 极化性: 36.935753 Å^3
• 极化表面积: 96.55 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: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.03
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7