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

• ChemBase编号: 452980
• 分子式: C24H28FN5O2
• 平均质量: 437.5098232
• 单一同位素质量: 437.22270338
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1C)OC)C)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCc2n(CC1)c(nn2)CNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H28FN5O2/c1-16-12-21(32-3)17(2)11-19(16)15-29-8-7-22-27-28-23(30(22)10-9-29)14-26-24(31)18-5-4-6-20(25)13-18/h4-6,11-13H,7-10,14-15H2,1-3H3,(H,26,31)
• InChIKey: JLBGTSYRYMYHEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-({7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• IUPAC传统名: 3-fluoro-N-({7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• 别名: 3-fluoro-N-{[7-(4-methoxy-2,5-dimethylbenzyl)-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: 14.168791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37560394
• LogD (pH = 7.4): 2.135341
• Log P: 2.8063538
• 摩尔折射率: 124.0151 cm^3
• 极化性: 45.689804 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: 2.49
• LOG S: -5.28
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5