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

• ChemBase编号: 768790
• 分子式: C16H15N5OS
• 平均质量: 325.3882
• 单一同位素质量: 325.09973113
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc(c1)n1cccn1)sc(n2)N
• InChI: InChI=1S/C16H15N5OS/c17-16-20-13-9-18-14(22)8-12(15(13)23-16)10-3-1-4-11(7-10)21-6-2-5-19-21/h1-7,12H,8-9H2,(H2,17,20)(H,18,22)
• InChIKey: BLWVOQMWCVBMET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-[3-(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-(pyrazol-1-yl)phenyl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-[3-(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: 13.6912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4423516
• LogD (pH = 7.4): 1.4579897
• Log P: 1.4581932
• 摩尔折射率: 88.9664 cm^3
• 极化性: 33.756245 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: 0.5
• LOG S: -2.0
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 2