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

• ChemBase编号: 445840
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)NCCc1nc(no1)c1cnccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)C)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H21N7O2/c1-11(2)13-9-14(24(3)22-13)20-17(25)19-8-6-15-21-16(23-26-15)12-5-4-7-18-10-12/h4-5,7,9-11H,6,8H2,1-3H3,(H2,19,20,25)
• InChIKey: HZLOFESFVDGFTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.342104
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9913421
• LogD (pH = 7.4): 1.9974076
• Log P: 1.9974859
• 摩尔折射率: 118.9533 cm^3
• 极化性: 36.32891 Å^3
• 极化表面积: 110.76 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: 6
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.81
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6