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

• ChemBase编号: 381872
• 分子式: C23H24N4O2S2
• 平均质量: 452.59226
• 单一同位素质量: 452.13406803
• SMILES: n1(c(c(cn1)C(=O)OCC)CNC(c1sccc1)CC)c1nc(cs1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNC(c1cccs1)CC)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C23H24N4O2S2/c1-3-18(21-11-8-12-30-21)24-14-20-17(22(28)29-4-2)13-25-27(20)23-26-19(15-31-23)16-9-6-5-7-10-16/h5-13,15,18,24H,3-4,14H2,1-2H3
• InChIKey: WHUMLYADZKYQIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1842637
• LogD (pH = 7.4): 5.6499968
• Log P: 5.85027
• 摩尔折射率: 124.2103 cm^3
• 极化性: 48.869343 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.98
• LOG S: -5.62
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7