N-(1-{7-[(4-acetamidophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide

• ChemBase编号: 493263
• 分子式: C26H32N6O2
• 平均质量: 460.57128
• 单一同位素质量: 460.25867429
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(NC(=O)C)cc1)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)NC(=O)C)C)CCc1ccccc1
• InChI: InChI=1S/C26H32N6O2/c1-19(27-25(34)13-10-21-6-4-3-5-7-21)26-30-29-24-14-15-31(16-17-32(24)26)18-22-8-11-23(12-9-22)28-20(2)33/h3-9,11-12,19H,10,13-18H2,1-2H3,(H,27,34)(H,28,33)
• InChIKey: RQDDYBFKTPYUQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-acetamidophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide
• IUPAC传统名: N-(1-{7-[(4-acetamidophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide
• 别名: N-(1-{7-[4-(acetylamino)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.119481
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41784462
• LogD (pH = 7.4): 1.3435926
• Log P: 2.025689
• 摩尔折射率: 135.2624 cm^3
• 极化性: 50.588074 Å^3
• 极化表面积: 92.15 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: 6
• 质子供体: 2
• Log P: 0.83
• LOG S: -5.01
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8