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

• ChemBase编号: 353976
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(c(c(cn1)C(NC(=O)NCCc1ccccc1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)NCCc1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-16-9-7-8-12-21(16)26-18(3)20(15-24-26)17(2)25-22(27)23-14-13-19-10-5-4-6-11-19/h4-12,15,17H,13-14H2,1-3H3,(H2,23,25,27)
• InChIKey: YEJSEJMTVSSRDH-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-(2-phenylethyl)urea
• IUPAC传统名: 3-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-1-(2-phenylethyl)urea
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-N'-(2-phenylethyl)urea

理论计算性质

JChem

• Acid pKa: 15.043429
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0364084
• LogD (pH = 7.4): 4.036501
• Log P: 4.036502
• 摩尔折射率: 109.8876 cm^3
• 极化性: 42.096504 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.4
• LOG S: -6.63
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6