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

• ChemBase编号: 775632
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCC(c2nc(on2)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCC(CC1)c1noc(n1)C)C
• InChI: InChI=1S/C20H25N5O/c1-13-4-5-14(2)18(10-13)19-17(11-21-23-19)12-25-8-6-16(7-9-25)20-22-15(3)26-24-20/h4-5,10-11,16H,6-9,12H2,1-3H3,(H,21,23)
• InChIKey: SZBKZYKGMMBQHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.486646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2521191
• LogD (pH = 7.4): 3.0432417
• Log P: 4.0144873
• 摩尔折射率: 104.6121 cm^3
• 极化性: 39.8441 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.07
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4