N-(2-methoxyethyl)-1,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 595947
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(nn1C)C)Cc1cccnc1
• InChI: InChI=1S/C15H20N4O2/c1-12-9-14(18(2)17-12)15(20)19(7-8-21-3)11-13-5-4-6-16-10-13/h4-6,9-10H,7-8,11H2,1-3H3
• InChIKey: MRBJGZLNXVTGMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• 别名: N-(2-methoxyethyl)-1,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1379141
• LogD (pH = 7.4): 0.20928383
• Log P: 0.21029477
• 摩尔折射率: 91.8014 cm^3
• 极化性: 30.267015 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.05
• LOG S: -0.42
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6