5-methyl-1-propyl-N-[3-(pyridin-2-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 790255
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCCc1ncccc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C16H22N4O/c1-3-11-20-13(2)15(12-19-20)16(21)18-10-6-8-14-7-4-5-9-17-14/h4-5,7,9,12H,3,6,8,10-11H2,1-2H3,(H,18,21)
• InChIKey: RQVYYLNBKLDRAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-propyl-N-[3-(pyridin-2-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-1-propyl-N-[3-(pyridin-2-yl)propyl]pyrazole-4-carboxamide
• 别名: 5-methyl-1-propyl-N-[3-(2-pyridinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.770962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6208372
• LogD (pH = 7.4): 1.6676273
• Log P: 1.6682605
• 摩尔折射率: 94.7467 cm^3
• 极化性: 31.400799 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -1.59
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7