N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 434308
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1([nH]nc(c1)C)C(=O)NC(c1cnccc1)CC(C)(C)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C16H22N4O/c1-11-8-13(20-19-11)15(21)18-14(9-16(2,3)4)12-6-5-7-17-10-12/h5-8,10,14H,9H2,1-4H3,(H,18,21)(H,19,20)
• InChIKey: AFDRFUVSHPSSKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-(3,3-dimethyl-1-pyridin-3-ylbutyl)-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.86857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8116776
• LogD (pH = 7.4): 1.8782545
• Log P: 1.8806504
• 摩尔折射率: 83.2127 cm^3
• 极化性: 31.47813 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -1.35
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5