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

• ChemBase编号: 396455
• 分子式: C13H19ClN6O
• 平均质量: 310.78256
• 单一同位素质量: 310.13088694
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C13H19ClN6O/c1-9-13(14)11(17-16-9)7-19-3-5-20(6-4-19)8-12-15-10(2)21-18-12/h3-8H2,1-2H3,(H,16,17)
• InChIKey: MPXRSVAVOVNOBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.441162
• LogD (pH = 7.4): 0.89455384
• Log P: 0.9048693
• 摩尔折射率: 82.7921 cm^3
• 极化性: 30.709925 Å^3
• 极化表面积: 74.08 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: 0.46
• LOG S: -0.84
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4