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

• ChemBase编号: 672899
• 分子式: C22H23N5O3S
• 平均质量: 437.51472
• 单一同位素质量: 437.15216062
• SMILES: c1(n(c2nc(cs2)c2ccccc2)ncc1C(=O)OCC)CN(C(c1nocc1)C)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CN(C(c1nocc1)C)C)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H23N5O3S/c1-4-29-21(28)17-12-23-27(20(17)13-26(3)15(2)18-10-11-30-25-18)22-24-19(14-31-22)16-8-6-5-7-9-16/h5-12,14-15H,4,13H2,1-3H3
• InChIKey: PHJOPBKYOMKMKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[[1-(3-isoxazolyl)ethyl](methyl)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): 4.242363
• LogD (pH = 7.4): 4.3938036
• Log P: 4.39612
• 摩尔折射率: 119.086 cm^3
• 极化性: 46.208603 Å^3
• 极化表面积: 86.28 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: 8
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.76
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7