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

• ChemBase编号: 396410
• 分子式: C24H28FN5O
• 平均质量: 421.5104232
• 单一同位素质量: 421.22778876
• SMILES: n12c(nnc1CCN(CC(c1ccccc1)C)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)CC(c1ccccc1)C
• InChI: InChI=1S/C24H28FN5O/c1-18(20-7-3-2-4-8-20)17-29-11-10-22-27-28-23(30(22)13-12-29)16-26-24(31)15-19-6-5-9-21(25)14-19/h2-9,14,18H,10-13,15-17H2,1H3,(H,26,31)
• InChIKey: JGUKSTIKOZPTIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-{[7-(2-phenylpropyl)-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-(2-phenylpropyl)-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-(2-phenylpropyl)-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: 12.730588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57288325
• LogD (pH = 7.4): 1.0670965
• Log P: 2.5709815
• 摩尔折射率: 120.7475 cm^3
• 极化性: 45.287365 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.75
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7