3-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazin-1-yl)-1,2-benzothiazole

• ChemBase编号: 816866
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(nsc2c1cccc2)N1CCN(C(=O)C2c3nc[nH]c3CCN2)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C18H20N6OS/c25-18(16-15-13(5-6-19-16)20-11-21-15)24-9-7-23(8-10-24)17-12-3-1-2-4-14(12)26-22-17/h1-4,11,16,19H,5-10H2,(H,20,21)
• InChIKey: ZUHJFZZUFNEQOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazin-1-yl)-1,2-benzothiazole
• IUPAC传统名: 3-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazin-1-yl)-1,2-benzothiazole
• 别名: 4-{[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.010579707
• LogD (pH = 7.4): 1.1525835
• Log P: 1.2584058
• 摩尔折射率: 101.6692 cm^3
• 极化性: 39.091846 Å^3
• 极化表面积: 77.15 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: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -3.04
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 2