4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyridine

• ChemBase编号: 717679
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1c(onc1C)c1cc(N2CC(c3[nH]ncc3)CCC2)ncc1
• Canonical SMILES: Cc1noc(n1)c1ccnc(c1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C16H18N6O/c1-11-19-16(23-21-11)12-4-6-17-15(9-12)22-8-2-3-13(10-22)14-5-7-18-20-14/h4-7,9,13H,2-3,8,10H2,1H3,(H,18,20)
• InChIKey: SENWKZYUJSNILI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyridine
• IUPAC传统名: 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[3-(2H-pyrazol-3-yl)piperidin-1-yl]pyridine
• 别名: 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyridine

理论计算性质

JChem

• Acid pKa: 14.35687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3614404
• LogD (pH = 7.4): 2.3674207
• Log P: 2.3674974
• 摩尔折射率: 99.314 cm^3
• 极化性: 32.536976 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.92
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3