1-(1H-indazol-6-yl)-4-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 657183
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: n1c(noc1CN1CC(=O)N(c2cc3[nH]ncc3cc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccc2c(c1)[nH]nc2)Cc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H20N6O2/c1-14-4-2-3-5-17(14)21-23-19(29-25-21)12-26-8-9-27(20(28)13-26)16-7-6-15-11-22-24-18(15)10-16/h2-7,10-11H,8-9,12-13H2,1H3,(H,22,24)
• InChIKey: VQZVNTPREMUBDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indazol-6-yl)-4-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-(1H-indazol-6-yl)-4-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• 别名: 1-(1H-indazol-6-yl)-4-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.8575735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7739084
• LogD (pH = 7.4): 2.8302946
• Log P: 2.8310778
• 摩尔折射率: 120.52 cm^3
• 极化性: 42.58191 Å^3
• 极化表面积: 91.15 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: 1
• Log P: 3.78
• LOG S: -5.26
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 4