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

• ChemBase编号: 860773
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1cn(nc1)c1cc(ccc1)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cnn(c1)c1cccc(c1)C)sc(n2)N
• InChI: InChI=1S/C17H17N5OS/c1-10-3-2-4-12(5-10)22-9-11(7-20-22)13-6-15(23)19-8-14-16(13)24-17(18)21-14/h2-5,7,9,13H,6,8H2,1H3,(H2,18,21)(H,19,23)
• InChIKey: MRJSLHWSJZJLGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.593336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9558297
• LogD (pH = 7.4): 1.9714117
• Log P: 1.9716146
• 摩尔折射率: 94.0076 cm^3
• 极化性: 35.517963 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: 1.0
• LOG S: -2.53
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 2