N-{1-[7-(2,4-difluorobenzoyl)-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: 324783
• 分子式: C22H30F2N6O2
• 平均质量: 448.5094064
• 单一同位素质量: 448.23983067
• SMILES: c1(n2c(nn1)CCN(C(=O)c1c(cc(cc1)F)F)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)c1ccc(cc1F)F)NC(=O)CN(C)C)C
• InChI: InChI=1S/C22H30F2N6O2/c1-14(2)11-18(25-20(31)13-28(3)4)21-27-26-19-7-8-29(9-10-30(19)21)22(32)16-6-5-15(23)12-17(16)24/h5-6,12,14,18H,7-11,13H2,1-4H3,(H,25,31)
• InChIKey: LNIUSSZHIQRADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2,4-difluorobenzoyl)-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-(2,4-difluorobenzoyl)-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-(2,4-difluorobenzoyl)-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: 12.171665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69553864
• LogD (pH = 7.4): 0.94215643
• Log P: 1.2966782
• 摩尔折射率: 118.941 cm^3
• 极化性: 44.071095 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -4.26
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5