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

• ChemBase编号: 488370
• 分子式: C24H28FN5O2
• 平均质量: 437.5098232
• 单一同位素质量: 437.22270338
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H28FN5O2/c1-32-21-8-4-19(5-9-21)17-29-13-11-23-28-27-22(30(23)15-14-29)10-12-26-24(31)16-18-2-6-20(25)7-3-18/h2-9H,10-17H2,1H3,(H,26,31)
• InChIKey: SFJRARFKNIZYAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-(2-{7-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxybenzyl)-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: 14.769275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49117586
• LogD (pH = 7.4): 1.2755022
• Log P: 1.9966891
• 摩尔折射率: 122.6835 cm^3
• 极化性: 46.052464 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -4.45
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7