1-(1-benzyl-1H-pyrazole-4-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase编号: 819877
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(C(=O)N2CCN(Cc3nc(on3)C)CC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-15-21-18(22-27-15)14-23-7-9-24(10-8-23)19(26)17-11-20-25(13-17)12-16-5-3-2-4-6-16/h2-6,11,13H,7-10,12,14H2,1H3
• InChIKey: DIARDQFAWKAFMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzyl-1H-pyrazole-4-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-(1-benzylpyrazole-4-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3263775
• LogD (pH = 7.4): 1.3424109
• Log P: 1.3426192
• 摩尔折射率: 113.676 cm^3
• 极化性: 37.82956 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.79
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5