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

• ChemBase编号: 577037
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCCc1ccncc1
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C16H22N4O/c1-3-11-20-12-15(13(2)19-20)16(21)18-8-4-5-14-6-9-17-10-7-14/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,18,21)
• InChIKey: HTFPXGIZMZVPAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.497616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6093173
• LogD (pH = 7.4): 1.7244079
• Log P: 1.7261533
• 摩尔折射率: 94.6123 cm^3
• 极化性: 31.39857 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