2-[4-(3-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-1,3-benzothiazole

• ChemBase编号: 660775
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2[nH]nc(c2)C)CC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H17N5OS/c1-11-10-13(19-18-11)15(22)20-6-8-21(9-7-20)16-17-12-4-2-3-5-14(12)23-16/h2-5,10H,6-9H2,1H3,(H,18,19)
• InChIKey: IWMZCXCNLULJMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.845398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1888733
• LogD (pH = 7.4): 2.187985
• Log P: 2.1895092
• 摩尔折射率: 90.1788 cm^3
• 极化性: 34.39773 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: 0.32
• LOG S: -3.16
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2