ethyl 1-(1,3-benzothiazol-2-yl)-5-[(4-formylpiperazin-1-yl)methyl]-1H-pyrazole-4-carboxylate

• ChemBase编号: 499595
• 分子式: C19H21N5O3S
• 平均质量: 399.46674
• 单一同位素质量: 399.13651056
• SMILES: c1(n2c(c(cn2)C(=O)OCC)CN2CCN(C=O)CC2)nc2c(s1)cccc2
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCN(CC1)C=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H21N5O3S/c1-2-27-18(26)14-11-20-24(19-21-15-5-3-4-6-17(15)28-19)16(14)12-22-7-9-23(13-25)10-8-22/h3-6,11,13H,2,7-10,12H2,1H3
• InChIKey: UILRWZAPXHURIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1,3-benzothiazol-2-yl)-5-[(4-formylpiperazin-1-yl)methyl]-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(1,3-benzothiazol-2-yl)-5-[(4-formylpiperazin-1-yl)methyl]pyrazole-4-carboxylate
• 别名: ethyl 1-(1,3-benzothiazol-2-yl)-5-[(4-formyl-1-piperazinyl)methyl]-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.052973
• LogD (pH = 7.4): 2.1294703
• Log P: 2.1305382
• 摩尔折射率: 105.9886 cm^3
• 极化性: 41.384617 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.57
• LOG S: -1.11
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4