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

• ChemBase编号: 843141
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: n12c(nnc1CCN(CC(c1ccccc1)c1ccccc1)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)CC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C26H33N5O2/c1-20(27-25(32)14-18-33-2)26-29-28-24-13-15-30(16-17-31(24)26)19-23(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,20,23H,13-19H2,1-2H3,(H,27,32)
• InChIKey: RYFCYEXBTLYEGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.940965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9227325
• LogD (pH = 7.4): 0.57700706
• Log P: 2.3593993
• 摩尔折射率: 131.5509 cm^3
• 极化性: 50.00832 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -4.35
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8