ethyl 2-[({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}carbamoyl)amino]acetate

• ChemBase编号: 646164
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(c(c(cn1)C(NC(=O)NCC(=O)OCC)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CCOC(=O)CNC(=O)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H24N4O3/c1-4-28-20(26)13-22-21(27)24-14(2)18-12-23-25(15(18)3)19-11-7-9-16-8-5-6-10-17(16)19/h5-12,14H,4,13H2,1-3H3,(H2,22,24,27)
• InChIKey: XTVQJEWSZZBCIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}carbamoyl)amino]acetate
• IUPAC传统名: ethyl 2-[({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}carbamoyl)amino]acetate
• 别名: ethyl N-[({1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}amino)carbonyl]glycinate

理论计算性质

JChem

• Acid pKa: 14.623925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4800155
• LogD (pH = 7.4): 2.480107
• Log P: 2.4801083
• 摩尔折射率: 107.5313 cm^3
• 极化性: 42.668537 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: 5
• 质子供体: 2
• Log P: 3.56
• LOG S: -6.74
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5