N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 778585
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(C(=O)N(Cc2c(c(c(cn2)C)OC)C)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1ncc(c(c1C)OC)C)C
• InChI: InChI=1S/C18H26N4O2/c1-7-8-22-14(4)15(10-20-22)18(23)21(5)11-16-13(3)17(24-6)12(2)9-19-16/h9-10H,7-8,11H2,1-6H3
• InChIKey: LEPZNMMWIQYUCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,5-dimethyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.284813
• LogD (pH = 7.4): 2.1785562
• Log P: 2.235434
• 摩尔折射率: 106.7346 cm^3
• 极化性: 35.61324 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: 2.62
• LOG S: -3.85
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6