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

• ChemBase编号: 375896
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(noc1C)CN1CCN(Cc2cc(Cn3nccc3)ccc2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H24N6O/c1-16-21-19(22-26-16)15-24-10-8-23(9-11-24)13-17-4-2-5-18(12-17)14-25-7-3-6-20-25/h2-7,12H,8-11,13-15H2,1H3
• InChIKey: XKADOQLDUOLYIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[3-(1H-pyrazol-1-ylmethyl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.022809682
• LogD (pH = 7.4): 1.6400313
• Log P: 2.0257537
• 摩尔折射率: 113.3469 cm^3
• 极化性: 38.32397 Å^3
• 极化表面积: 63.22 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: 0.52
• LOG S: -1.21
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6