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

• ChemBase编号: 832483
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2c(n[nH]c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H19N5O2S/c1-24-16(23)15-12(10-18-20-15)11-21-6-8-22(9-7-21)17-19-13-4-2-3-5-14(13)25-17/h2-5,10H,6-9,11H2,1H3,(H,18,20)
• InChIKey: LROYVVHRYDMPFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.970548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4101171
• LogD (pH = 7.4): 2.9555223
• Log P: 2.9708695
• 摩尔折射率: 97.034 cm^3
• 极化性: 37.596863 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.87
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5