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

• ChemBase编号: 756596
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: n1(c(c(cn1)C(NC(=O)Nc1c(C)cccc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(Nc1ccccc1C)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C24H24N4O/c1-16-9-4-7-13-22(16)27-24(29)26-17(2)21-15-25-28(18(21)3)23-14-8-11-19-10-5-6-12-20(19)23/h4-15,17H,1-3H3,(H2,26,27,29)
• InChIKey: PNQQDKKTYVATPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.721613
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.03032
• LogD (pH = 7.4): 5.0304112
• Log P: 5.0304127
• 摩尔折射率: 118.5286 cm^3
• 极化性: 45.961334 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.56
• LOG S: -7.05
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4