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

• ChemBase编号: 422791
• 分子式: C24H23FN6O
• 平均质量: 430.4774232
• 单一同位素质量: 430.19173761
• SMILES: n12c(nnc1CCN(Cc1c3c(ncc1)cccc3)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C24H23FN6O/c25-19-5-3-4-17(14-19)24(32)27-15-23-29-28-22-9-11-30(12-13-31(22)23)16-18-8-10-26-21-7-2-1-6-20(18)21/h1-8,10,14H,9,11-13,15-16H2,(H,27,32)
• InChIKey: RXAFAIVTNGQGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[7-(quinolin-4-ylmethyl)-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-(quinolin-4-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• 别名: 3-fluoro-N-{[7-(4-quinolinylmethyl)-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: 14.168791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3152502
• LogD (pH = 7.4): 1.4455259
• Log P: 2.094837
• 摩尔折射率: 121.3908 cm^3
• 极化性: 46.228855 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: 1.51
• LOG S: -4.88
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5