6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one

• ChemBase编号: 350933
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c12c(=O)[nH][nH]c1CCN(C(=O)CCc1c(ncs1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(CC1)[nH][nH]c2=O)CCc1scnc1C
• InChI: InChI=1S/C14H18N4O2S/c1-9-12(21-8-15-9)2-3-13(19)18-6-4-10-11(5-7-18)16-17-14(10)20/h8H,2-7H2,1H3,(H2,16,17,20)
• InChIKey: YEPSOKHYPPSUKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.31
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 1.03

JChem

• 摩尔折射率: 91.5542 cm^3
• 极化性: 30.210377 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
• Acid pKa: 10.997197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.53287244
• LogD (pH = 7.4): -0.53263915
• Log P: -0.53253764