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

• ChemBase编号: 612191
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(c(c(cn1)C(NC(=O)Nc1ccccc1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)Nc1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-14-9-7-8-12-19(14)24-16(3)18(13-21-24)15(2)22-20(25)23-17-10-5-4-6-11-17/h4-13,15H,1-3H3,(H2,22,23,25)
• InChIKey: UPABSOREJHRPBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.534355
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0408425
• LogD (pH = 7.4): 4.0409346
• Log P: 4.040936
• 摩尔折射率: 102.0784 cm^3
• 极化性: 38.39425 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.95
• LOG S: -5.9
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4