4-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 377737
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(nsc2c1cccc2)N1CCN(Cc2c(n[nH]c2)C(=O)O)CC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C16H17N5O2S/c22-16(23)14-11(9-17-18-14)10-20-5-7-21(8-6-20)15-12-3-1-2-4-13(12)24-19-15/h1-4,9H,5-8,10H2,(H,17,18)(H,22,23)
• InChIKey: DOFNHCBXRLDJPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8760905
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.051412486
• LogD (pH = 7.4): -0.45368078
• Log P: -0.04525349
• 摩尔折射率: 94.2097 cm^3
• 极化性: 35.511696 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.7
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4