N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 483969
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1cc(c(nc1)C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc(c(c1)C)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H28N4O2/c1-7-23-16(5)18(15(4)21-23)12-22(8-9-25-6)19(24)17-10-13(2)14(3)20-11-17/h10-11H,7-9,12H2,1-6H3
• InChIKey: UIDZLASZKYQEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5,6-dimethylpyridine-3-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5,6-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4145782
• LogD (pH = 7.4): 1.4903945
• Log P: 1.4914545
• 摩尔折射率: 111.4549 cm^3
• 极化性: 37.382458 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.39
• LOG S: -2.9
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7