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

• ChemBase编号: 729565
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCc1ncccc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C15H20N4O/c1-3-10-19-12(2)14(11-18-19)15(20)17-9-7-13-6-4-5-8-16-13/h4-6,8,11H,3,7,9-10H2,1-2H3,(H,17,20)
• InChIKey: DYGLESBJONHQPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.765799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3355579
• LogD (pH = 7.4): 1.3790137
• Log P: 1.3795992
• 摩尔折射率: 89.9917 cm^3
• 极化性: 29.560696 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: 1.13
• LOG S: -0.85
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6