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

• ChemBase编号: 316018
• 分子式: C26H34N6O
• 平均质量: 446.58776
• 单一同位素质量: 446.27940974
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N(C)C)cc1)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)N(C)C)C)CCc1ccccc1
• InChI: InChI=1S/C26H34N6O/c1-20(27-25(33)14-11-21-7-5-4-6-8-21)26-29-28-24-15-16-31(17-18-32(24)26)19-22-9-12-23(13-10-22)30(2)3/h4-10,12-13,20H,11,14-19H2,1-3H3,(H,27,33)
• InChIKey: AVVOBYHWXNPXBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[4-(dimethylamino)phenyl]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-(dimethylamino)phenyl]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-(dimethylamino)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: 13.24365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35077766
• LogD (pH = 7.4): 2.1872299
• Log P: 2.8960223
• 摩尔折射率: 134.828 cm^3
• 极化性: 50.535835 Å^3
• 极化表面积: 66.29 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: 1.97
• LOG S: -5.33
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7