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

• ChemBase编号: 475364
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCNc1nccc(c1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCNc1nccc(c1)C)C
• InChI: InChI=1S/C16H23N5O/c1-4-5-13-11-14(21(3)20-13)16(22)19-9-8-18-15-10-12(2)6-7-17-15/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,17,18)(H,19,22)
• InChIKey: VIKCAVXQCYHXHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.427157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47964692
• LogD (pH = 7.4): 1.5425948
• Log P: 1.8366035
• 摩尔折射率: 100.114 cm^3
• 极化性: 32.47022 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 1.45
• LOG S: -2.64
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7