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

• ChemBase编号: 845379
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(n(ncc1)C(CCC)C)NC(=O)NCCc1nc(no1)c1cnccc1
• Canonical SMILES: CCCC(n1nccc1NC(=O)NCCc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C18H23N7O2/c1-3-5-13(2)25-15(7-11-21-25)22-18(26)20-10-8-16-23-17(24-27-16)14-6-4-9-19-12-14/h4,6-7,9,11-13H,3,5,8,10H2,1-2H3,(H2,20,22,26)
• InChIKey: WNBIHQZLGXSJII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(pentan-2-yl)-1H-pyrazol-5-yl]-3-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• IUPAC传统名: 1-[2-(pentan-2-yl)pyrazol-3-yl]-3-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• 别名: N-[1-(1-methylbutyl)-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: 13.315106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2790048
• LogD (pH = 7.4): 2.2847786
• Log P: 2.2848535
• 摩尔折射率: 123.4528 cm^3
• 极化性: 38.241474 Å^3
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.43
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 8