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

• ChemBase编号: 429204
• 分子式: C27H26N6O
• 平均质量: 450.53494
• 单一同位素质量: 450.21680948
• SMILES: n12c(nnc1CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C27H26N6O/c34-27(20-7-10-28-11-8-20)29-17-26-31-30-25-9-12-32(13-14-33(25)26)18-19-5-6-24-22(15-19)16-21-3-1-2-4-23(21)24/h1-8,10-11,15H,9,12-14,16-18H2,(H,29,34)
• InChIKey: YAIOBFAFCWFYFH-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}pyridine-4-carboxamide
• 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}pyridine-4-carboxamide
• 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}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.010045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10548845
• LogD (pH = 7.4): 1.65918
• Log P: 2.3425815
• 摩尔折射率: 133.9116 cm^3
• 极化性: 51.059105 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.46
• LOG S: -5.68
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5