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

• ChemBase编号: 637225
• 分子式: C21H21N5O2S2
• 平均质量: 439.55374
• 单一同位素质量: 439.11366694
• SMILES: c1(n(c2nc(cs2)c2ccccc2)ncc1C(=O)OCC)CN(Cc1ncsc1)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CN(Cc1cscn1)C)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N5O2S2/c1-3-28-20(27)17-9-23-26(19(17)11-25(2)10-16-12-29-14-22-16)21-24-18(13-30-21)15-7-5-4-6-8-15/h4-9,12-14H,3,10-11H2,1-2H3
• InChIKey: GCZRKVGZFKYMHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[methyl(1,3-thiazol-4-ylmethyl)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: 0
• LogD (pH = 5.5): 4.04256
• LogD (pH = 7.4): 4.120513
• Log P: 4.1216035
• 摩尔折射率: 118.3585 cm^3
• 极化性: 46.15948 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.22
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7