3-(1-cyclohexyl-1H-pyrazol-5-yl)-1-[2-(1H-imidazol-1-yl)-1-phenylethyl]urea

• ChemBase编号: 833840
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(ncc1)C1CCCCC1)NC(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCCC1)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C21H26N6O/c28-21(25-20-11-12-23-27(20)18-9-5-2-6-10-18)24-19(15-26-14-13-22-16-26)17-7-3-1-4-8-17/h1,3-4,7-8,11-14,16,18-19H,2,5-6,9-10,15H2,(H2,24,25,28)
• InChIKey: PEGBRLYUZCIWRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclohexyl-1H-pyrazol-5-yl)-1-[2-(1H-imidazol-1-yl)-1-phenylethyl]urea
• IUPAC传统名: 3-(2-cyclohexylpyrazol-3-yl)-1-[2-(imidazol-1-yl)-1-phenylethyl]urea
• 别名: N-(1-cyclohexyl-1H-pyrazol-5-yl)-N'-[2-(1H-imidazol-1-yl)-1-phenylethyl]urea

理论计算性质

JChem

• Acid pKa: 13.274671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.577462
• LogD (pH = 7.4): 3.0419283
• Log P: 3.1086755
• 摩尔折射率: 119.8886 cm^3
• 极化性: 41.235306 Å^3
• 极化表面积: 76.77 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: 3.26
• LOG S: -4.74
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6