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

• ChemBase编号: 352968
• 分子式: C24H28FN5O
• 平均质量: 421.5104232
• 单一同位素质量: 421.22778876
• SMILES: n12c(nnc1CCNC(=O)c1c(cc(cc1)C)C)CCN(Cc1c(F)cccc1)CC2
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C24H28FN5O/c1-17-7-8-20(18(2)15-17)24(31)26-11-9-22-27-28-23-10-12-29(13-14-30(22)23)16-19-5-3-4-6-21(19)25/h3-8,15H,9-14,16H2,1-2H3,(H,26,31)
• InChIKey: MJEKRDWDTVEDBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.561927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8255032
• LogD (pH = 7.4): 2.5767107
• Log P: 3.2010376
• 摩尔折射率: 122.2513 cm^3
• 极化性: 44.996834 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -5.59
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6