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

• ChemBase编号: 401199
• 分子式: C22H23F2N5O2
• 平均质量: 427.4471264
• 单一同位素质量: 427.18198144
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)OC)CNC(=O)c1c(F)cccc1F
• Canonical SMILES: COc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C22H23F2N5O2/c1-31-16-7-5-15(6-8-16)14-28-10-9-19-26-27-20(29(19)12-11-28)13-25-22(30)21-17(23)3-2-4-18(21)24/h2-8H,9-14H2,1H3,(H,25,30)
• InChIKey: WASWVGQVHMDEHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-({7-[(4-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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-methoxybenzyl)-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: 11.5699415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5610983
• LogD (pH = 7.4): 1.2049975
• Log P: 1.9222128
• 摩尔折射率: 114.1491 cm^3
• 极化性: 41.894745 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -4.47
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5