N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(pyridin-4-yl)acetamide

• ChemBase编号: 649230
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)Cc1ccncc1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)Cc1ccncc1)C)CC
• InChI: InChI=1S/C16H22N4O/c1-4-14(5-2)20-16(12(3)11-18-20)19-15(21)10-13-6-8-17-9-7-13/h6-9,11,14H,4-5,10H2,1-3H3,(H,19,21)
• InChIKey: JEKDGCHRINZUHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-(pyridin-4-yl)acetamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-2-pyridin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.994753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5632393
• LogD (pH = 7.4): 2.6749387
• Log P: 2.6766238
• 摩尔折射率: 94.8993 cm^3
• 极化性: 31.600916 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: 1.24
• LOG S: -1.05
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6