1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 769686
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1c(onc1C(C)C)C1CN(Cc2c(nn(c2)CC=C)C)CCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCC(C1)c1onc(n1)C(C)C)C
• InChI: InChI=1S/C18H27N5O/c1-5-8-23-12-16(14(4)20-23)11-22-9-6-7-15(10-22)18-19-17(13(2)3)21-24-18/h5,12-13,15H,1,6-11H2,2-4H3
• InChIKey: YHACWPIZYIEDRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidine
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5562866
• LogD (pH = 7.4): 2.3481295
• Log P: 3.2695394
• 摩尔折射率: 107.7831 cm^3
• 极化性: 36.09337 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.43
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6