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

• ChemBase编号: 829081
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccc1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H24N6O2/c1-26-18(13-16(24-26)14-7-3-2-4-8-14)23-20(27)21-12-11-17-22-19(28-25-17)15-9-5-6-10-15/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H2,21,23,27)
• InChIKey: XORAAYIYDAAJSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.274403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6012294
• LogD (pH = 7.4): 3.6012957
• Log P: 3.6012971
• 摩尔折射率: 117.896 cm^3
• 极化性: 40.808025 Å^3
• 极化表面积: 97.87 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: 5
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.53
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6