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

• ChemBase编号: 333289
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(c([nH]nc1C)C)CN1CCC(c2ncon2)CC1
• Canonical SMILES: Cc1[nH]nc(c1CN1CCC(CC1)c1ncon1)C
• InChI: InChI=1S/C13H19N5O/c1-9-12(10(2)16-15-9)7-18-5-3-11(4-6-18)13-14-8-19-17-13/h8,11H,3-7H2,1-2H3,(H,15,16)
• InChIKey: BQSRYFOIXLHWOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.432304
• LogD (pH = 7.4): 0.3488328
• Log P: 1.0901924
• 摩尔折射率: 75.066 cm^3
• 极化性: 27.153105 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -0.57
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3