3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-{2-[(3-methylpyridin-4-yl)amino]ethyl}urea

• ChemBase编号: 786229
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)NCCNc1ccncc1C
• InChI: InChI=1S/C17H26N6O/c1-12-11-18-7-6-13(12)19-8-9-20-16(24)21-15-10-14(17(2,3)4)22-23(15)5/h6-7,10-11H,8-9H2,1-5H3,(H,18,19)(H2,20,21,24)
• InChIKey: YXORKXNSAIMVBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-{2-[(3-methylpyridin-4-yl)amino]ethyl}urea
• IUPAC传统名: 3-(5-tert-butyl-2-methylpyrazol-3-yl)-1-{2-[(3-methylpyridin-4-yl)amino]ethyl}urea
• 别名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-N'-{2-[(3-methylpyridin-4-yl)amino]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.33361
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1345279
• LogD (pH = 7.4): 1.1871833
• Log P: 2.1193924
• 摩尔折射率: 108.1121 cm^3
• 极化性: 35.645954 Å^3
• 极化表面积: 83.87 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: 2.75
• LOG S: -3.96
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 6