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

• ChemBase编号: 317065
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c(nn(c1CC1COCC1)CCc1ccccc1)c1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nn(c(n1)CC1COCC1)CCc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c23-21(27)18-6-8-19(9-7-18)22-24-20(14-17-11-13-28-15-17)26(25-22)12-10-16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H2,23,27)
• InChIKey: KOIBJMZWHPBTRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.913364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1627207
• LogD (pH = 7.4): 3.162802
• Log P: 3.1628032
• 摩尔折射率: 131.0811 cm^3
• 极化性: 41.569817 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.49
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 7