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

• ChemBase编号: 485770
• 分子式: C16H19ClN6O2
• 平均质量: 362.81406
• 单一同位素质量: 362.12580156
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CCC(c2ncon2)CC1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CCC(CC1)c1nocn1)Cl)C
• InChI: InChI=1S/C16H19ClN6O2/c1-10-7-13(20-25-10)14-12(15(17)22(2)19-14)8-23-5-3-11(4-6-23)16-18-9-24-21-16/h7,9,11H,3-6,8H2,1-2H3
• InChIKey: ZTTOSSQQOGGGFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21572661
• LogD (pH = 7.4): 1.7675449
• Log P: 2.025628
• 摩尔折射率: 106.3306 cm^3
• 极化性: 36.05061 Å^3
• 极化表面积: 86.01 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: 7
• 质子供体: 0
• Log P: 0.43
• LOG S: -1.21
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 4