3-ethyl-4-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 352494
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCCNc1cnccc1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C14H19N5O/c1-3-12-10(2)13(19-18-12)14(20)17-8-7-16-11-5-4-6-15-9-11/h4-6,9,16H,3,7-8H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: AMURXBFAZWZFIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-4-methyl-N-[2-(pyridin-3-ylamino)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-4-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.815907
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.39732414
• LogD (pH = 7.4): 0.66850203
• Log P: 0.67390126
• 摩尔折射率: 79.9835 cm^3
• 极化性: 28.875751 Å^3
• 极化表面积: 82.7 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: 3
• Log P: -0.71
• LOG S: -1.9
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6