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

• ChemBase编号: 832732
• 分子式: C18H21N7O3
• 平均质量: 383.40444
• 单一同位素质量: 383.17058757
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccn1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H21N7O3/c1-25-16(11-13(23-25)12-5-2-3-8-19-12)22-18(26)20-9-7-15-21-17(28-24-15)14-6-4-10-27-14/h2-3,5,8,11,14H,4,6-7,9-10H2,1H3,(H2,20,22,26)
• InChIKey: UYQCRUOWPQBHOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.23734
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.519158
• LogD (pH = 7.4): 1.5191821
• Log P: 1.519183
• 摩尔折射率: 112.5056 cm^3
• 极化性: 38.893536 Å^3
• 极化表面积: 119.99 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: 7
• 质子供体: 2
• Log P: -0.17
• LOG S: -3.16
• 极化表面积: 119.99 Å^2
• 可自由旋转的化学键: 6