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

• ChemBase编号: 380033
• 分子式: C19H21FN6OS
• 平均质量: 400.4730432
• 单一同位素质量: 400.14815854
• SMILES: n12c(nnc1CCN(Cc1nccs1)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1nccs1
• InChI: InChI=1S/C19H21FN6OS/c20-15-3-1-2-14(10-15)11-18(27)22-12-17-24-23-16-4-6-25(7-8-26(16)17)13-19-21-5-9-28-19/h1-3,5,9-10H,4,6-8,11-13H2,(H,22,27)
• InChIKey: ARRXFEZTPYMMOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-{[7-(1,3-thiazol-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: 2-(3-fluorophenyl)-N-{[7-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-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: 12.232406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47537455
• LogD (pH = 7.4): 0.58644056
• Log P: 0.64930683
• 摩尔折射率: 106.0563 cm^3
• 极化性: 39.539497 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.37
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6