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]-2,5-difluorobenzamide

• ChemBase编号: 474645
• 分子式: C26H32F2N6O
• 平均质量: 482.5686864
• 单一同位素质量: 482.26056611
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(N(CC)CC)cc1)C(NC(=O)c1c(ccc(c1)F)F)C
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cc(F)ccc1F)C)CC
• InChI: InChI=1S/C26H32F2N6O/c1-4-33(5-2)21-9-6-19(7-10-21)17-32-13-12-24-30-31-25(34(24)15-14-32)18(3)29-26(35)22-16-20(27)8-11-23(22)28/h6-11,16,18H,4-5,12-15,17H2,1-3H3,(H,29,35)
• InChIKey: OBXOTVBJWZGDLD-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]-2,5-difluorobenzamide
• 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]-2,5-difluorobenzamide
• 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)-2,5-difluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.596994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6450778
• LogD (pH = 7.4): 2.7558508
• Log P: 3.470308
• 摩尔折射率: 136.1056 cm^3
• 极化性: 49.665 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: 2.96
• LOG S: -6.34
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5