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

• ChemBase编号: 325045
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)Nc1cc(C(=O)OC)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NC(c1c(C)nn(c1C)CC)C)C(=O)OC
• InChI: InChI=1S/C19H26N4O4/c1-7-23-13(4)17(12(3)22-23)11(2)20-19(25)21-15-10-14(18(24)27-6)8-9-16(15)26-5/h8-11H,7H2,1-6H3,(H2,20,21,25)
• InChIKey: KDVGEHKXZXGSOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.756606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2016718
• LogD (pH = 7.4): 2.2034984
• Log P: 2.20354
• 摩尔折射率: 115.4075 cm^3
• 极化性: 38.68897 Å^3
• 极化表面积: 94.48 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: 3.02
• LOG S: -4.51
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7