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

• ChemBase编号: 364135
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1cc(nc(c1)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1cc(C)nc(c1)C)CC(C)C
• InChI: InChI=1S/C18H26N4O/c1-6-22-17(10-16(21-22)7-12(2)3)18(23)19-11-15-8-13(4)20-14(5)9-15/h8-10,12H,6-7,11H2,1-5H3,(H,19,23)
• InChIKey: UNBHSPFQMNZLOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.371269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1266209
• LogD (pH = 7.4): 2.0388095
• Log P: 2.085266
• 摩尔折射率: 103.5693 cm^3
• 极化性: 34.926514 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.35
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6