2-amino-8-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 855050
• 分子式: C16H14FN5OS
• 平均质量: 343.3786632
• 单一同位素质量: 343.09030931
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c(n2nccc2)ccc(c1)F
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc(F)ccc1n1cccn1)sc(n2)N
• InChI: InChI=1S/C16H14FN5OS/c17-9-2-3-13(22-5-1-4-20-22)10(6-9)11-7-14(23)19-8-12-15(11)24-16(18)21-12/h1-6,11H,7-8H2,(H2,18,21)(H,19,23)
• InChIKey: RXWGTRZPLGJZQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-[5-fluoro-2-(pyrazol-1-yl)phenyl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 12.989633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5850772
• LogD (pH = 7.4): 1.6006908
• Log P: 1.6008952
• 摩尔折射率: 89.1828 cm^3
• 极化性: 33.470535 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.43
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 2