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

• ChemBase编号: 417423
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(n2c(c(cn2)C(=O)OCC)CN2CC(O)CCC2)nc2c(s1)cccc2
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCCC(C1)O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H22N4O3S/c1-2-26-18(25)14-10-20-23(16(14)12-22-9-5-6-13(24)11-22)19-21-15-7-3-4-8-17(15)27-19/h3-4,7-8,10,13,24H,2,5-6,9,11-12H2,1H3
• InChIKey: TZGKHCSOQRHYEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9421254
• LogD (pH = 7.4): 2.8405085
• Log P: 2.8806856
• 摩尔折射率: 103.6613 cm^3
• 极化性: 40.78276 Å^3
• 极化表面积: 80.48 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: 1
• Log P: 3.24
• LOG S: -3.58
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4