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

• ChemBase编号: 375812
• 分子式: C23H26FN5O3
• 平均质量: 439.4826432
• 单一同位素质量: 439.20196794
• SMILES: n12c(nnc1CCN(Cc1cc(cc(c1)OC)OC)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)CNC(=O)c2cccc(c2)F)cc(c1)OC
• InChI: InChI=1S/C23H26FN5O3/c1-31-19-10-16(11-20(13-19)32-2)15-28-7-6-21-26-27-22(29(21)9-8-28)14-25-23(30)17-4-3-5-18(24)12-17/h3-5,10-13H,6-9,14-15H2,1-2H3,(H,25,30)
• InChIKey: ZUROIWUAURGSPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6987795
• LogD (pH = 7.4): 1.0418727
• Log P: 1.6218396
• 摩尔折射率: 120.3959 cm^3
• 极化性: 44.707085 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.63
• LOG S: -4.23
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5