N-(1-{7-[(3,4-difluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide

• ChemBase编号: 731622
• 分子式: C18H25F2N5O2S
• 平均质量: 413.4852064
• 单一同位素质量: 413.16970251
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)F)F)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1ccc(c(c1)F)F)NS(=O)(=O)C)C
• InChI: InChI=1S/C18H25F2N5O2S/c1-12(2)17(23-28(3,26)27)18-22-21-16-6-7-24(8-9-25(16)18)11-13-4-5-14(19)15(20)10-13/h4-5,10,12,17,23H,6-9,11H2,1-3H3
• InChIKey: DCEOLFDNGDZJIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3,4-difluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• IUPAC传统名: N-(1-{7-[(3,4-difluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• 别名: N-{1-[7-(3,4-difluorobenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.894489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1098137
• LogD (pH = 7.4): 0.6221033
• Log P: 1.1770079
• 摩尔折射率: 104.1059 cm^3
• 极化性: 39.68087 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.71
• LOG S: -3.23
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4