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

• ChemBase编号: 736550
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCc1cnccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCc1cccnc1)C
• InChI: InChI=1S/C15H20N4O/c1-3-5-13-10-14(19(2)18-13)15(20)17-9-7-12-6-4-8-16-11-12/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H,17,20)
• InChIKey: NVFKXEMBHSQDNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.440288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3763758
• LogD (pH = 7.4): 1.4660532
• Log P: 1.4673599
• 摩尔折射率: 89.8441 cm^3
• 极化性: 29.559797 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: 0.65
• LOG S: -0.44
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6