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

• ChemBase编号: 429236
• 分子式: C23H32FN5O
• 平均质量: 413.5314832
• 单一同位素质量: 413.25908889
• SMILES: n12c(nnc1CCN(CC2)CC(CCC=C(C)C)C)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: CC(CN1CCc2n(CC1)c(nn2)CNC(=O)c1cccc(c1)F)CCC=C(C)C
• InChI: InChI=1S/C23H32FN5O/c1-17(2)6-4-7-18(3)16-28-11-10-21-26-27-22(29(21)13-12-28)15-25-23(30)19-8-5-9-20(24)14-19/h5-6,8-9,14,18H,4,7,10-13,15-16H2,1-3H3,(H,25,30)
• InChIKey: SSJMTCBIBDYNSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.040886596
• LogD (pH = 7.4): 1.7225364
• Log P: 3.1167266
• 摩尔折射率: 120.4037 cm^3
• 极化性: 44.525467 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: 3.36
• LOG S: -5.65
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8