1-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(prop-2-en-1-yl)urea

• ChemBase编号: 526041
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1(c(c(cn1)C(NC(=O)NCC=C)C)C)c1c(C)cccc1
• Canonical SMILES: C=CCNC(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C17H22N4O/c1-5-10-18-17(22)20-13(3)15-11-19-21(14(15)4)16-9-7-6-8-12(16)2/h5-9,11,13H,1,10H2,2-4H3,(H2,18,20,22)
• InChIKey: BDEAUWCMBAAVNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(prop-2-en-1-yl)urea
• IUPAC传统名: 1-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-3-(prop-2-en-1-yl)urea
• 别名: N-allyl-N'-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 14.968893
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7545238
• LogD (pH = 7.4): 2.7546163
• Log P: 2.7546175
• 摩尔折射率: 89.6827 cm^3
• 极化性: 34.085594 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.91
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5