3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 610431
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(n(ncc1)Cc1cnccc1)NC(=O)NCCc1nc(no1)C(C)C
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccnc1)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C17H21N7O2/c1-12(2)16-22-15(26-23-16)6-8-19-17(25)21-14-5-9-20-24(14)11-13-4-3-7-18-10-13/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H2,19,21,25)
• InChIKey: DSSJITBHHYDYAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.303999
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.538637
• LogD (pH = 7.4): 1.6770858
• Log P: 1.6792594
• 摩尔折射率: 108.1877 cm^3
• 极化性: 35.663864 Å^3
• 极化表面积: 110.76 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: 6
• 质子供体: 2
• Log P: 0.59
• LOG S: -0.99
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 7