N-(1-{7-[2-(2,5-difluorophenyl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-(dimethylamino)acetamide

• ChemBase编号: 361021
• 分子式: C23H32F2N6O2
• 平均质量: 462.5359864
• 单一同位素质量: 462.25548073
• SMILES: c1(n2c(nn1)CCN(C(=O)Cc1c(ccc(c1)F)F)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)Cc1cc(F)ccc1F)NC(=O)CN(C)C)C
• InChI: InChI=1S/C23H32F2N6O2/c1-15(2)11-19(26-21(32)14-29(3)4)23-28-27-20-7-8-30(9-10-31(20)23)22(33)13-16-12-17(24)5-6-18(16)25/h5-6,12,15,19H,7-11,13-14H2,1-4H3,(H,26,32)
• InChIKey: HXTFVBSKJVUORH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[2-(2,5-difluorophenyl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-(dimethylamino)acetamide
• IUPAC传统名: N-(1-{7-[2-(2,5-difluorophenyl)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-(dimethylamino)acetamide
• 别名: N~1~-(1-{7-[(2,5-difluorophenyl)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 12.558428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71537423
• LogD (pH = 7.4): 0.9223347
• Log P: 1.2768437
• 摩尔折射率: 122.9924 cm^3
• 极化性: 46.103672 Å^3
• 极化表面积: 83.36 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: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.18
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6