3-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-[1-(propan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 648243
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: c1(n(ncc1)C(C)C)NC(=O)NCCc1nc(no1)C1CC1
• Canonical SMILES: CC(n1nccc1NC(=O)NCCc1onc(n1)C1CC1)C
• InChI: InChI=1S/C14H20N6O2/c1-9(2)20-11(5-8-16-20)17-14(21)15-7-6-12-18-13(19-22-12)10-3-4-10/h5,8-10H,3-4,6-7H2,1-2H3,(H2,15,17,21)
• InChIKey: AZPDMGLZZSQVLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-[1-(propan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 3-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2-isopropylpyrazol-3-yl)urea
• 别名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-N'-(1-isopropyl-1H-pyrazol-5-yl)urea

理论计算性质

Provided by Chembridge

• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.8

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.3169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4769667
• LogD (pH = 7.4): 1.4770286
• Log P: 1.4770299
• 摩尔折射率: 93.0972 cm^3
• 极化性: 29.953304 Å^3
• 极化表面积: 97.87 Å^2