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

• ChemBase编号: 529438
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1(c(c(cn1)C(NC(=O)NC(C)C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(NC(=O)NC(c1cnn(c1C)c1cccc2c1cccc2)C)C
• InChI: InChI=1S/C20H24N4O/c1-13(2)22-20(25)23-14(3)18-12-21-24(15(18)4)19-11-7-9-16-8-5-6-10-17(16)19/h5-14H,1-4H3,(H2,22,23,25)
• InChIKey: OYDVYLKABFPNIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.032489
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.272713
• LogD (pH = 7.4): 3.2728047
• Log P: 3.272806
• 摩尔折射率: 101.0964 cm^3
• 极化性: 40.111324 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: 3.81
• LOG S: -5.82
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3