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

• ChemBase编号: 703841
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1(c(cc(n1)C)CNC(=O)Nc1ccc(CC(=O)OCC)cc1)C
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H22N4O3/c1-4-24-16(22)10-13-5-7-14(8-6-13)19-17(23)18-11-15-9-12(2)20-21(15)3/h5-9H,4,10-11H2,1-3H3,(H2,18,19,23)
• InChIKey: RVBABAHLRSEYKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.531525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4443939
• LogD (pH = 7.4): 1.4452305
• Log P: 1.4452415
• 摩尔折射率: 103.3047 cm^3
• 极化性: 34.417866 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 1.57
• LOG S: -2.95
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7