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

• ChemBase编号: 483976
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(noc1C1CN(Cc2c(nn(c2)CC=C)C)CCC1)c1cnccc1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCC(C1)c1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C20H24N6O/c1-3-9-26-14-18(15(2)23-26)13-25-10-5-7-17(12-25)20-22-19(24-27-20)16-6-4-8-21-11-16/h3-4,6,8,11,14,17H,1,5,7,9-10,12-13H2,2H3
• InChIKey: LFSNBPMFJYECOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3688328
• LogD (pH = 7.4): 1.3866261
• Log P: 2.6934805
• 摩尔折射率: 127.2115 cm^3
• 极化性: 40.03099 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.26
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6