2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 504030
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: O=C(c1nc2c(s1)CCCC2)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C14H16N4OS/c19-14(13-16-11-3-1-2-4-12(11)20-13)17-5-6-18-9-15-7-10(18)8-17/h7,9H,1-6,8H2
• InChIKey: OYQPARKWANAEMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 7-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbonyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8712399
• LogD (pH = 7.4): 1.3125341
• Log P: 1.3443408
• 摩尔折射率: 76.9845 cm^3
• 极化性: 28.68932 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.88
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 1