N-(1-{7-[(2,3-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: 529892
• 分子式: C18H25F2N5O2S
• 平均质量: 413.4852064
• 单一同位素质量: 413.16970251
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(F)ccc1)F)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cccc(c1F)F)NS(=O)(=O)C)C
• InChI: InChI=1S/C18H25F2N5O2S/c1-12(2)17(23-28(3,26)27)18-22-21-15-7-8-24(9-10-25(15)18)11-13-5-4-6-14(19)16(13)20/h4-6,12,17,23H,7-11H2,1-3H3
• InChIKey: ZEJAFSIYQVYBCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,3-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-[(2,3-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-(2,3-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: 9.893804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0352546
• LogD (pH = 7.4): 0.6777789
• Log P: 1.1770079
• 摩尔折射率: 104.1059 cm^3
• 极化性: 39.680733 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: -2.95
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4