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

• ChemBase编号: 614133
• 分子式: C23H25F2N5O2
• 平均质量: 441.4737064
• 单一同位素质量: 441.19763151
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1cc(cc(c1)F)F)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C23H25F2N5O2/c1-32-20-4-2-17(3-5-20)23(31)26-8-6-21-27-28-22-7-9-29(10-11-30(21)22)15-16-12-18(24)14-19(25)13-16/h2-5,12-14H,6-11,15H2,1H3,(H,26,31)
• InChIKey: WCOBJKWHDMYYPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16643871
• LogD (pH = 7.4): 1.5753334
• Log P: 2.1592257
• 摩尔折射率: 118.8485 cm^3
• 极化性: 43.72115 Å^3
• 极化表面积: 72.28 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: 1.52
• LOG S: -5.08
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6