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

• ChemBase编号: 778056
• 分子式: C24H27FN6O2
• 平均质量: 450.5085832
• 单一同位素质量: 450.21795235
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(NC(=O)C)cc1)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C24H27FN6O2/c1-17(32)27-21-7-5-18(6-8-21)16-30-10-9-22-28-29-23(31(22)12-11-30)15-26-24(33)14-19-3-2-4-20(25)13-19/h2-8,13H,9-12,14-16H2,1H3,(H,26,33)(H,27,32)
• InChIKey: SAYXPZCLELJCGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.614889
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3413191
• LogD (pH = 7.4): 0.42610937
• Log P: 1.1550579
• 摩尔折射率: 126.3839 cm^3
• 极化性: 46.587658 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: 0.33
• LOG S: -4.52
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7