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

• ChemBase编号: 443552
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(ncc(c1)CN1CCN(Cc2nc(on2)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H24N6O2/c1-15-21-19(22-27-15)14-24-9-7-23(8-10-24)12-16-11-20-25(13-16)17-5-3-4-6-18(17)26-2/h3-6,11,13H,7-10,12,14H2,1-2H3
• InChIKey: FMVWJNNYDVFPKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.36500394
• LogD (pH = 7.4): 1.6420276
• Log P: 1.7554046
• 摩尔折射率: 104.6558 cm^3
• 极化性: 39.762962 Å^3
• 极化表面积: 72.45 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: 7
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.91
• 极化表面积: 72.45 Å^2
• 可自由旋转的化学键: 6