3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-(1H-pyrazol-1-yl)phenyl]urea

• ChemBase编号: 682083
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(noc1CNC(=O)Nc1c(n2nccc2)cccc1)C1CCCCC1
• Canonical SMILES: O=C(Nc1ccccc1n1cccn1)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C19H22N6O2/c26-19(22-15-9-4-5-10-16(15)25-12-6-11-21-25)20-13-17-23-18(24-27-17)14-7-2-1-3-8-14/h4-6,9-12,14H,1-3,7-8,13H2,(H2,20,22,26)
• InChIKey: FTVABZXFNPFPLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-(1H-pyrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-(pyrazol-1-yl)phenyl]urea
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-N'-[2-(1H-pyrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.567315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.463233
• LogD (pH = 7.4): 3.4632847
• Log P: 3.4632883
• 摩尔折射率: 103.2384 cm^3
• 极化性: 38.38188 Å^3
• 极化表面积: 97.87 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: 5
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.6
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5