3-fluoro-N-{[7-(2,5,7-trimethylquinoline-4-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

• ChemBase编号: 385411
• 分子式: C27H27FN6O2
• 平均质量: 486.5406832
• 单一同位素质量: 486.21795235
• SMILES: n12c(nnc1CCN(C(=O)c1c3c(nc(c1)C)cc(cc3C)C)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)C(=O)c1cc(C)nc2c1c(C)cc(c2)C
• InChI: InChI=1S/C27H27FN6O2/c1-16-11-17(2)25-21(13-18(3)30-22(25)12-16)27(36)33-8-7-23-31-32-24(34(23)10-9-33)15-29-26(35)19-5-4-6-20(28)14-19/h4-6,11-14H,7-10,15H2,1-3H3,(H,29,35)
• InChIKey: SKDAKJBDWPGYKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[7-(2,5,7-trimethylquinoline-4-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• IUPAC传统名: 3-fluoro-N-{[7-(2,5,7-trimethylquinoline-4-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• 别名: 3-fluoro-N-({7-[(2,5,7-trimethyl-4-quinolinyl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.137266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.582511
• LogD (pH = 7.4): 2.6092927
• Log P: 2.6096454
• 摩尔折射率: 136.3938 cm^3
• 极化性: 51.161972 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -9.15
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4