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

• ChemBase编号: 476496
• 分子式: C26H26FN5O2
• 平均质量: 459.5153432
• 单一同位素质量: 459.20705332
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(c2occc2)cc1)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C26H26FN5O2/c27-22-4-1-3-20(15-22)16-26(33)28-17-25-30-29-24-10-11-31(12-13-32(24)25)18-19-6-8-21(9-7-19)23-5-2-14-34-23/h1-9,14-15H,10-13,16-18H2,(H,28,33)
• InChIKey: NBBNLSDDHADEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-[(7-{[4-(furan-2-yl)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-(furan-2-yl)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-(2-furyl)benzyl]-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: 12.596771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.101728514
• LogD (pH = 7.4): 1.8714916
• Log P: 2.6248195
• 摩尔折射率: 129.048 cm^3
• 极化性: 49.48806 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 2.59
• LOG S: -5.42
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7