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

• ChemBase编号: 625851
• 分子式: C19H23F2N5OS
• 平均质量: 407.4806264
• 单一同位素质量: 407.15913782
• SMILES: n12c(nnc1CCN(CC2)C1CCSCC1)CNC(=O)c1c(F)cccc1F
• Canonical SMILES: O=C(c1c(F)cccc1F)NCc1nnc2n1CCN(CC2)C1CCSCC1
• InChI: InChI=1S/C19H23F2N5OS/c20-14-2-1-3-15(21)18(14)19(27)22-12-17-24-23-16-4-7-25(8-9-26(16)17)13-5-10-28-11-6-13/h1-3,13H,4-12H2,(H,22,27)
• InChIKey: LUEAKCXYOFQPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-{[7-(thian-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: 2,6-difluoro-N-{[7-(thian-4-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• 别名: 2,6-difluoro-N-{[7-(tetrahydro-2H-thiopyran-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: 11.570313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7612817
• LogD (pH = 7.4): -0.03491532
• Log P: 1.2080712
• 摩尔折射率: 107.5264 cm^3
• 极化性: 39.508118 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -4.8
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4