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

• ChemBase编号: 649711
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1(c(c(cn1)C(NC(=O)NCC(=O)OCC)C)C)c1ncccc1
• Canonical SMILES: CCOC(=O)CNC(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C16H21N5O3/c1-4-24-15(22)10-18-16(23)20-11(2)13-9-19-21(12(13)3)14-7-5-6-8-17-14/h5-9,11H,4,10H2,1-3H3,(H2,18,20,23)
• InChIKey: IEXJJLAGVHLZCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.304545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8672899
• LogD (pH = 7.4): 0.867415
• Log P: 0.8674167
• 摩尔折射率: 89.2377 cm^3
• 极化性: 33.649197 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 2
• Log P: 1.7
• LOG S: -5.12
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5