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

• ChemBase编号: 715064
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCNc1nccc(c1)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCNc1nccc(c1)C
• InChI: InChI=1S/C16H23N5O/c1-4-9-21-13(3)14(11-20-21)16(22)19-8-7-18-15-10-12(2)5-6-17-15/h5-6,10-11H,4,7-9H2,1-3H3,(H,17,18)(H,19,22)
• InChIKey: SECMAZRXMYEJDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.753445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36211103
• LogD (pH = 7.4): 1.425011
• Log P: 1.7190194
• 摩尔折射率: 100.8394 cm^3
• 极化性: 32.470615 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: 2.07
• LOG S: -3.17
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7