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

• ChemBase编号: 586338
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: n1(c(c(cn1)C(NC(=O)Nc1c(c2ccccc2)cccc1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C24H23N5O/c1-17(21-16-26-29(18(21)2)23-14-8-9-15-25-23)27-24(30)28-22-13-7-6-12-20(22)19-10-4-3-5-11-19/h3-17H,1-2H3,(H2,27,28,30)
• InChIKey: QLZADBTYSRSYRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.883645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5513983
• LogD (pH = 7.4): 4.5515223
• Log P: 4.551525
• 摩尔折射率: 120.33 cm^3
• 极化性: 46.029575 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 4.65
• LOG S: -6.7
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5