2-{5-[2-(1H-1,3-benzodiazol-1-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 484756
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c(nn(c1CCn1cnc2c1cccc2)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)Cc1nc(n(n1)CCc1ccccc1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C21H22N6O/c22-19(28)14-20-24-21(27(25-20)13-10-16-6-2-1-3-7-16)11-12-26-15-23-17-8-4-5-9-18(17)26/h1-9,15H,10-14H2,(H2,22,28)
• InChIKey: WBMPMAPAOYYGBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(1H-1,3-benzodiazol-1-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[2-(1,3-benzodiazol-1-yl)ethyl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[5-[2-(1H-benzimidazol-1-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.776465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.526834
• LogD (pH = 7.4): 2.8345995
• Log P: 2.8410575
• 摩尔折射率: 118.74 cm^3
• 极化性: 41.69808 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.69
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 8