3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-{3-[methyl(phenyl)amino]propyl}urea

• ChemBase编号: 836549
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c(nn(c1)CC)C)NC(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: CCn1nc(c(c1)NC(=O)NCCCN(c1ccccc1)C)C
• InChI: InChI=1S/C17H25N5O/c1-4-22-13-16(14(2)20-22)19-17(23)18-11-8-12-21(3)15-9-6-5-7-10-15/h5-7,9-10,13H,4,8,11-12H2,1-3H3,(H2,18,19,23)
• InChIKey: AJHVWNIPGJINME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.309236
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7184958
• LogD (pH = 7.4): 1.9821477
• Log P: 1.9868493
• 摩尔折射率: 106.1209 cm^3
• 极化性: 34.776318 Å^3
• 极化表面积: 62.19 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: 2
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.0
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7