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

• ChemBase编号: 527045
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2c(n[nH]c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H18N4O2S/c1-23-17(22)15-11(9-18-20-15)10-21-8-4-6-13(21)16-19-12-5-2-3-7-14(12)24-16/h2-3,5,7,9,13H,4,6,8,10H2,1H3,(H,18,20)
• InChIKey: DAHRDMRSXGOYNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9704075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0535624
• LogD (pH = 7.4): 2.9251945
• Log P: 2.9637733
• 摩尔折射率: 92.238 cm^3
• 极化性: 36.46366 Å^3
• 极化表面积: 71.11 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: 1.92
• LOG S: -2.32
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5