1-ethyl-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 332942
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1cc(nn1CC)CC(C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-7-23-17(10-15(22-23)8-12(2)3)18(24)20-11-16-13(4)9-14(5)21-19(16)25-6/h9-10,12H,7-8,11H2,1-6H3,(H,20,24)
• InChIKey: VUHQZWQCFBJVPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.708165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.877494
• LogD (pH = 7.4): 2.903758
• Log P: 2.9041035
• 摩尔折射率: 110.7957 cm^3
• 极化性: 37.453697 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 3.12
• LOG S: -4.38
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7