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

• ChemBase编号: 489606
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n12c(nnc1CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C23H25N5O/c1-16(29)24-14-23-26-25-22-8-9-27(10-11-28(22)23)15-17-6-7-21-19(12-17)13-18-4-2-3-5-20(18)21/h2-7,12H,8-11,13-15H2,1H3,(H,24,29)
• InChIKey: BFTCTJHKUUGTBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(9H-fluoren-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[7-(9H-fluoren-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide
• 别名: N-{[7-(9H-fluoren-2-ylmethyl)-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: 13.460003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7389282
• LogD (pH = 7.4): 1.0227153
• Log P: 1.7060794
• 摩尔折射率: 115.398 cm^3
• 极化性: 44.423317 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.87
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4