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

• ChemBase编号: 322035
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN(Cc1nc(on1)C)C
• Canonical SMILES: CN(Cc1c[nH]nc1C1CCCCC1)Cc1noc(n1)C
• InChI: InChI=1S/C15H23N5O/c1-11-17-14(19-21-11)10-20(2)9-13-8-16-18-15(13)12-6-4-3-5-7-12/h8,12H,3-7,9-10H2,1-2H3,(H,16,18)
• InChIKey: KAJJRIHHODIIKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.783384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4481058
• LogD (pH = 7.4): 2.6110976
• Log P: 2.6136267
• 摩尔折射率: 83.2619 cm^3
• 极化性: 30.899527 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.4
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5