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

• ChemBase编号: 453894
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: n1c(c2cn(nc2)C(C)C)onc1CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)c1cnn(c1)C(C)C
• InChI: InChI=1S/C14H22N6O/c1-11(2)20-9-12(8-15-20)14-16-13(17-21-14)10-19-6-4-18(3)5-7-19/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: FWOZPBAGCBRAHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9640664
• LogD (pH = 7.4): 0.7324543
• Log P: 1.1776899
• 摩尔折射率: 103.95 cm^3
• 极化性: 31.36007 Å^3
• 极化表面积: 63.22 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: 0
• Log P: 0.86
• LOG S: -1.04
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 4