N-[1-(7-{[4-(diethylamino)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: 519950
• 分子式: C28H38N6O
• 平均质量: 474.64092
• 单一同位素质量: 474.31070987
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N(CC)CC)cc1)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C)CC
• InChI: InChI=1S/C28H38N6O/c1-4-33(5-2)25-14-11-24(12-15-25)21-32-18-17-26-30-31-28(34(26)20-19-32)22(3)29-27(35)16-13-23-9-7-6-8-10-23/h6-12,14-15,22H,4-5,13,16-21H2,1-3H3,(H,29,35)
• InChIKey: GUIFLZCICLUFTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[4-(diethylamino)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-(diethylamino)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-(diethylamino)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: 13.242067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7844065
• LogD (pH = 7.4): 2.8951812
• Log P: 3.6096382
• 摩尔折射率: 144.3252 cm^3
• 极化性: 54.222614 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.93
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7