1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[1-(pyrazin-2-yl)piperidin-3-yl]urea

• ChemBase编号: 677681
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1c(onc1C)c1ccc(NC(=O)NC2CN(c3nccnc3)CCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1onc(n1)C)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C19H21N7O2/c1-13-22-18(28-25-13)14-4-6-15(7-5-14)23-19(27)24-16-3-2-10-26(12-16)17-11-20-8-9-21-17/h4-9,11,16H,2-3,10,12H2,1H3,(H2,23,24,27)
• InChIKey: ZPDLGZYJLNNALC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• IUPAC传统名: 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• 别名: N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N'-(1-pyrazin-2-ylpiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.835538
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2438316
• LogD (pH = 7.4): 2.2439404
• Log P: 2.2439432
• 摩尔折射率: 116.565 cm^3
• 极化性: 39.100292 Å^3
• 极化表面积: 109.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.55
• 极化表面积: 109.07 Å^2
• 可自由旋转的化学键: 4