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

• ChemBase编号: 716234
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: n1c(noc1C1CN(Cc2c(c(n[nH]2)C)Cl)CCC1)c1cnccc1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H19ClN6O/c1-11-15(18)14(22-21-11)10-24-7-3-5-13(9-24)17-20-16(23-25-17)12-4-2-6-19-8-12/h2,4,6,8,13H,3,5,7,9-10H2,1H3,(H,21,22)
• InChIKey: YAAOWDVDVDXWPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57619935
• LogD (pH = 7.4): 2.120084
• Log P: 2.3668616
• 摩尔折射率: 107.5151 cm^3
• 极化性: 36.68131 Å^3
• 极化表面积: 83.73 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: 1
• Log P: 2.84
• LOG S: -3.23
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4