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

• ChemBase编号: 519619
• 分子式: C26H32FN5O
• 平均质量: 449.5635832
• 单一同位素质量: 449.25908889
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(CC(C)C)cc1)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F)C
• InChI: InChI=1S/C26H32FN5O/c1-19(2)14-20-6-8-21(9-7-20)18-31-11-10-24-29-30-25(32(24)13-12-31)17-28-26(33)16-22-4-3-5-23(27)15-22/h3-9,15,19H,10-14,16-18H2,1-2H3,(H,28,33)
• InChIKey: RIBMITBEQXHAGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.689811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0837575
• LogD (pH = 7.4): 2.8535273
• Log P: 3.6069255
• 摩尔折射率: 130.3127 cm^3
• 极化性: 48.963837 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.41
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7