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

• ChemBase编号: 527675
• 分子式: C24H28FN5O
• 平均质量: 421.5104232
• 单一同位素质量: 421.22778876
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(CC2)Cc1ccc(cc1)C
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H28FN5O/c1-18-2-4-20(5-3-18)17-29-13-11-23-28-27-22(30(23)15-14-29)10-12-26-24(31)16-19-6-8-21(25)9-7-19/h2-9H,10-17H2,1H3,(H,26,31)
• InChIKey: SCAOANTYSWRDQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.786955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13774481
• LogD (pH = 7.4): 1.908132
• Log P: 2.6677816
• 摩尔折射率: 121.2615 cm^3
• 极化性: 45.28609 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -5.17
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7