6-(2-benzyl-1,3-thiazole-4-carbonyl)-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one

• ChemBase编号: 708175
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1CCc2c(=O)[nH][nH]c2CC1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)N1CCc2c(CC1)[nH][nH]c2=O
• InChI: InChI=1S/C18H18N4O2S/c23-17-13-6-8-22(9-7-14(13)20-21-17)18(24)15-11-25-16(19-15)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H2,20,21,23)
• InChIKey: GWSCPIBMMFKPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-benzyl-1,3-thiazole-4-carbonyl)-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• IUPAC传统名: 6-(2-benzyl-1,3-thiazole-4-carbonyl)-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• 别名: 6-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.375475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1221672
• LogD (pH = 7.4): 1.1217667
• Log P: 1.1221735
• 摩尔折射率: 107.1628 cm^3
• 极化性: 35.88111 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.0
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3