1-(cyclohexylmethyl)-3-(oxolan-3-yl)-5-(1H-pyrazol-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 559760
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1c(n(nc1C1COCC1)CC1CCCCC1)c1c[nH]nc1
• Canonical SMILES: C1CCC(CC1)Cn1nc(nc1c1c[nH]nc1)C1COCC1
• InChI: InChI=1S/C16H23N5O/c1-2-4-12(5-3-1)10-21-16(14-8-17-18-9-14)19-15(20-21)13-6-7-22-11-13/h8-9,12-13H,1-7,10-11H2,(H,17,18)
• InChIKey: LDKBBSVFBKSLJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-(oxolan-3-yl)-5-(1H-pyrazol-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(cyclohexylmethyl)-3-(oxolan-3-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole
• 别名: 1-(cyclohexylmethyl)-5-(1H-pyrazol-4-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.649492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5877173
• LogD (pH = 7.4): 2.5875254
• Log P: 2.5877683
• 摩尔折射率: 107.2896 cm^3
• 极化性: 32.67454 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 2.72
• LOG S: -3.72
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4