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

• ChemBase编号: 388317
• 分子式: C24H27FN6O2
• 平均质量: 450.5085832
• 单一同位素质量: 450.21795235
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(CC2)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C24H27FN6O2/c1-17(32)27-21-8-2-18(3-9-21)16-30-13-11-23-29-28-22(31(23)15-14-30)10-12-26-24(33)19-4-6-20(25)7-5-19/h2-9H,10-16H2,1H3,(H,26,33)(H,27,32)
• InChIKey: KOBRGCFOSQWCHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.211309
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0891283
• LogD (pH = 7.4): 0.67883277
• Log P: 1.4119053
• 摩尔折射率: 127.0319 cm^3
• 极化性: 46.377754 Å^3
• 极化表面积: 92.15 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: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -5.38
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7