ethyl 5-({[3-(2-oxopyrrolidin-1-yl)propyl]amino}methyl)-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 557456
• 分子式: C23H27N5O3S
• 平均质量: 453.55718
• 单一同位素质量: 453.18346075
• SMILES: n1(c2nc(cs2)c2ccccc2)c(c(cn1)C(=O)OCC)CNCCCN1C(=O)CCC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCCCN1CCCC1=O)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C23H27N5O3S/c1-2-31-22(30)18-14-25-28(23-26-19(16-32-23)17-8-4-3-5-9-17)20(18)15-24-11-7-13-27-12-6-10-21(27)29/h3-5,8-9,14,16,24H,2,6-7,10-13,15H2,1H3
• InChIKey: VBFFOQWRRZNAOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[3-(2-oxopyrrolidin-1-yl)propyl]amino}methyl)-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-({[3-(2-oxopyrrolidin-1-yl)propyl]amino}methyl)-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-({[3-(2-oxo-1-pyrrolidinyl)propyl]amino}methyl)-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53442055
• LogD (pH = 7.4): 2.2479224
• Log P: 2.8063192
• 摩尔折射率: 123.816 cm^3
• 极化性: 48.478725 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.27
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9