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

• ChemBase编号: 678833
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c(n2nccc2)c(cc(c1)C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc(C)cc(c1n1cccn1)C)sc(n2)N
• InChI: InChI=1S/C18H19N5OS/c1-10-6-11(2)16(23-5-3-4-21-23)12(7-10)13-8-15(24)20-9-14-17(13)25-18(19)22-14/h3-7,13H,8-9H2,1-2H3,(H2,19,22)(H,20,24)
• InChIKey: IENNSUJZSUFUON-UHFFFAOYSA-N

名称和登记号

名称

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

• LogD (pH = 7.4): 2.4848328
• Log P: 2.4850361
• 摩尔折射率: 99.0488 cm^3
• 极化性: 37.278694 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
• Acid pKa: 13.85209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4692183

Provided by Chembridge

• Log P: 1.5
• LOG S: -3.06
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2