2,6-difluoro-N-{[7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

• ChemBase编号: 341269
• 分子式: C23H23F2N5O2S
• 平均质量: 471.5228264
• 单一同位素质量: 471.15405244
• SMILES: c1(C(=O)N2CCc3n(c(nn3)CNC(=O)c3c(F)cccc3F)CC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)N1CCc2n(CC1)c(nn2)CNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C23H23F2N5O2S/c24-16-5-3-6-17(25)21(16)22(31)26-12-20-28-27-19-8-9-29(10-11-30(19)20)23(32)15-13-33-18-7-2-1-4-14(15)18/h3,5-6,13H,1-2,4,7-12H2,(H,26,31)
• InChIKey: VJJHQUMROKSYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-{[7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• IUPAC传统名: 2,6-difluoro-N-{[7-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• 别名: 2,6-difluoro-N-{[7-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.545427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.801559
• LogD (pH = 7.4): 2.801587
• Log P: 2.8016155
• 摩尔折射率: 122.5411 cm^3
• 极化性: 44.254677 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -7.24
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4