N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 783840
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1[nH]cc(c1)CCCC(=O)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)CCCc1cn[nH]c1)C
• InChI: InChI=1S/C16H22N4O/c1-12-7-13(2)19-15(8-12)11-20(3)16(21)6-4-5-14-9-17-18-10-14/h7-10H,4-6,11H2,1-3H3,(H,17,18)
• InChIKey: AXBGFDDWRKDIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3204728
• LogD (pH = 7.4): 1.6707585
• Log P: 1.6777891
• 摩尔折射率: 83.4368 cm^3
• 极化性: 31.612465 Å^3
• 极化表面积: 61.88 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: 1.18
• LOG S: -1.0
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6