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

• ChemBase编号: 824801
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H19N5OS/c24-17(16-12-4-3-6-13(12)20-21-16)22-8-10-23(11-9-22)18-19-14-5-1-2-7-15(14)25-18/h1-2,5,7H,3-4,6,8-11H2,(H,20,21)
• InChIKey: RJJXEZZELZBETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-1-yl)-1,3-benzothiazole
• IUPAC传统名: 2-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-1-yl)-1,3-benzothiazole
• 别名: 2-[4-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1-piperazinyl]-1,3-benzothiazole

理论计算性质

JChem

• Acid pKa: 13.936566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2953107
• LogD (pH = 7.4): 3.2957616
• Log P: 3.2957675
• 摩尔折射率: 98.2505 cm^3
• 极化性: 37.277122 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 0.98
• LOG S: -2.61
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2