N-[(2,6-dimethylpyridin-4-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 657392
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1cc(nc(c1)C)C
• Canonical SMILES: Cc1cc(CNC(=O)c2cnn(c2)C(C)C)cc(n1)C
• InChI: InChI=1S/C15H20N4O/c1-10(2)19-9-14(8-17-19)15(20)16-7-13-5-11(3)18-12(4)6-13/h5-6,8-10H,7H2,1-4H3,(H,16,20)
• InChIKey: MRIQXUFDUUHDIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-dimethylpyridin-4-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2,6-dimethylpyridin-4-yl)methyl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-[(2,6-dimethyl-4-pyridinyl)methyl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.364344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.059769846
• LogD (pH = 7.4): 0.97189003
• Log P: 1.0183462
• 摩尔折射率: 89.7426 cm^3
• 极化性: 29.484121 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -1.27
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4