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

• ChemBase编号: 665706
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: n12c(nnc1CCN(CC2)C1CCOCC1)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)C1CCOCC1
• InChI: InChI=1S/C19H24FN5O2/c20-15-3-1-2-14(12-15)19(26)21-13-18-23-22-17-4-7-24(8-9-25(17)18)16-5-10-27-11-6-16/h1-3,12,16H,4-11,13H2,(H,21,26)
• InChIKey: QBDVHYLIIRVTPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[7-(oxan-4-yl)-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-(oxan-4-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• 别名: 3-fluoro-N-{[7-(tetrahydro-2H-pyran-4-yl)-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: 14.168793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.738354
• LogD (pH = 7.4): -0.9954682
• Log P: 0.17389517
• 摩尔折射率: 101.3324 cm^3
• 极化性: 37.431404 Å^3
• 极化表面积: 72.28 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: -0.72
• LOG S: -3.27
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4