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

• ChemBase编号: 549405
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1c(noc1C(C)C)N1CCN(Cc2cc(Cn3nccc3)ccc2)CC1
• Canonical SMILES: CC(c1onc(n1)N1CCN(CC1)Cc1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C20H26N6O/c1-16(2)19-22-20(23-27-19)25-11-9-24(10-12-25)14-17-5-3-6-18(13-17)15-26-8-4-7-21-26/h3-8,13,16H,9-12,14-15H2,1-2H3
• InChIKey: LOLSBUQYESSGTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• IUPAC传统名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• 别名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-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): 1.9448098
• LogD (pH = 7.4): 3.3596287
• Log P: 3.5286143
• 摩尔折射率: 118.8695 cm^3
• 极化性: 39.774242 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: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.88
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6