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

• ChemBase编号: 485173
• 分子式: C19H20FN5OS
• 平均质量: 385.4584032
• 单一同位素质量: 385.13725951
• SMILES: n12c(nnc1CCN(Cc1cscc1)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C19H20FN5OS/c20-16-3-1-2-15(10-16)19(26)21-11-18-23-22-17-4-6-24(7-8-25(17)18)12-14-5-9-27-13-14/h1-3,5,9-10,13H,4,6-8,11-12H2,(H,21,26)
• InChIKey: UGPBAUFBWJHAMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[7-(thiophen-3-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-(thiophen-3-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-(3-thienylmethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7134418
• LogD (pH = 7.4): 1.0462202
• Log P: 1.7176242
• 摩尔折射率: 104.5753 cm^3
• 极化性: 38.33687 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.25
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5