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

• ChemBase编号: 431170
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C18H26N4O2/c1-11(2)14-8-16(22(6)20-14)18(23)21(5)10-15-13(4)17(24-7)12(3)9-19-15/h8-9,11H,10H2,1-7H3
• InChIKey: NVFTXVWKOPDJHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,2-dimethylpyrazole-3-carboxamide
• 别名: 3-isopropyl-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,1-dimethyl-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): 1.5007975
• LogD (pH = 7.4): 2.3945599
• Log P: 2.4514358
• 摩尔折射率: 105.9827 cm^3
• 极化性: 35.61256 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.74
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5