3-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-1-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]urea

• ChemBase编号: 718962
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(nc(c1)C)Cc1ccccc1)NC(=O)NCCc1nc(on1)C1CCC1
• Canonical SMILES: O=C(Nc1cc(nn1Cc1ccccc1)C)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C20H24N6O2/c1-14-12-18(26(24-14)13-15-6-3-2-4-7-15)23-20(27)21-11-10-17-22-19(28-25-17)16-8-5-9-16/h2-4,6-7,12,16H,5,8-11,13H2,1H3,(H2,21,23,27)
• InChIKey: FTGIYEHHSIFTSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.294278
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0630693
• LogD (pH = 7.4): 3.0635526
• Log P: 3.0635593
• 摩尔折射率: 117.7349 cm^3
• 极化性: 39.402786 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.19
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 7