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

• ChemBase编号: 711494
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)Nc1cc(nn1C)c1ccccn1)C)C
• InChI: InChI=1S/C18H23N7O2/c1-11(2)9-15-21-17(27-24-15)12(3)20-18(26)22-16-10-14(23-25(16)4)13-7-5-6-8-19-13/h5-8,10-12H,9H2,1-4H3,(H2,20,22,26)
• InChIKey: MIDDCRCPFPSXLV-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-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• IUPAC传统名: 3-[2-methyl-5-(pyridin-2-yl)pyrazol-3-yl]-1-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• 别名: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-N'-(1-methyl-3-pyridin-2-yl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.192387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.909798
• LogD (pH = 7.4): 2.909822
• Log P: 2.909823
• 摩尔折射率: 112.3369 cm^3
• 极化性: 38.8197 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: 1.74
• LOG S: -3.38
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6