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

• ChemBase编号: 425159
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)CC)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: CCc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C26H33N5O/c1-3-21-9-11-23(12-10-21)19-30-16-15-24-28-29-26(31(24)18-17-30)20(2)27-25(32)14-13-22-7-5-4-6-8-22/h4-12,20H,3,13-19H2,1-2H3,(H,27,32)
• InChIKey: KUVSASPVOWNYHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-ethylphenyl)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-ethylphenyl)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-ethylbenzyl)-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: 13.21596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2768066
• LogD (pH = 7.4): 3.0413692
• Log P: 3.7459686
• 摩尔折射率: 130.0416 cm^3
• 极化性: 49.323887 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.44
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7