4-[1-cyclohexyl-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase编号: 613615
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)C1CCCCC1)C1COCC1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc(n(n1)C1CCCCC1)C1CCOC1
• InChI: InChI=1S/C19H24N4O2/c20-17(24)13-6-8-14(9-7-13)18-21-19(15-10-11-25-12-15)23(22-18)16-4-2-1-3-5-16/h6-9,15-16H,1-5,10-12H2,(H2,20,24)
• InChIKey: WGKXSSRLQWMRKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-cyclohexyl-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC传统名: 4-[1-cyclohexyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]benzamide
• 别名: 4-[1-cyclohexyl-5-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.912002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7405896
• LogD (pH = 7.4): 2.740625
• Log P: 2.7406254
• 摩尔折射率: 118.0756 cm^3
• 极化性: 36.851532 Å^3
• 极化表面积: 83.03 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: 2.62
• LOG S: -3.92
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 4