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

• ChemBase编号: 660717
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n1(nc(cc1C)C)CC(NCc1nc(no1)C1CCCCC1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C17H27N5O/c1-12-9-14(3)22(20-12)11-13(2)18-10-16-19-17(21-23-16)15-7-5-4-6-8-15/h9,13,15,18H,4-8,10-11H2,1-3H3
• InChIKey: LWDHWNXZPQQOIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7279967
• LogD (pH = 7.4): 2.8107963
• Log P: 2.877164
• 摩尔折射率: 102.2281 cm^3
• 极化性: 34.421566 Å^3
• 极化表面积: 68.77 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.59
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6