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

• ChemBase编号: 400357
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(nc(nn1C1CCCCC1)C1CCOCC1)Cn1nccc1C
• Canonical SMILES: Cc1ccnn1Cc1nc(nn1C1CCCCC1)C1CCOCC1
• InChI: InChI=1S/C18H27N5O/c1-14-7-10-19-22(14)13-17-20-18(15-8-11-24-12-9-15)21-23(17)16-5-3-2-4-6-16/h7,10,15-16H,2-6,8-9,11-13H2,1H3
• InChIKey: PYKNTGQGGJVTSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-[(5-methyl-1H-pyrazol-1-yl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-[(5-methylpyrazol-1-yl)methyl]-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-cyclohexyl-5-[(5-methyl-1H-pyrazol-1-yl)methyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.576969
• LogD (pH = 7.4): 2.577383
• Log P: 2.5773883
• 摩尔折射率: 116.5175 cm^3
• 极化性: 35.519672 Å^3
• 极化表面积: 57.76 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.66
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4