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

• ChemBase编号: 559717
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCc1ccncc1
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C15H20N4O/c1-3-10-19-11-14(12(2)18-19)15(20)17-9-6-13-4-7-16-8-5-13/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,17,20)
• InChIKey: HWABKAXPTIZVDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 13.493213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.165154
• LogD (pH = 7.4): 1.2798464
• Log P: 1.2815846
• 摩尔折射率: 90.0113 cm^3
• 极化性: 29.558435 Å^3

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -0.97