1-{2-[(3-methylpyridin-2-yl)amino]ethyl}-3-(1-propyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 434381
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(NC(=O)NCCNc2ncccc2C)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1NC(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C15H22N6O/c1-3-11-21-13(6-8-19-21)20-15(22)18-10-9-17-14-12(2)5-4-7-16-14/h4-8H,3,9-11H2,1-2H3,(H,16,17)(H2,18,20,22)
• InChIKey: DJHMMRBKGDDTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-methylpyridin-2-yl)amino]ethyl}-3-(1-propyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-{2-[(3-methylpyridin-2-yl)amino]ethyl}-3-(2-propylpyrazol-3-yl)urea
• 别名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-N'-(1-propyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.335157
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4093611
• LogD (pH = 7.4): 1.4918036
• Log P: 1.6622736
• 摩尔折射率: 99.4043 cm^3
• 极化性: 32.05455 Å^3
• 极化表面积: 83.87 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: 3
• Log P: 2.11
• LOG S: -3.21
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 7