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

• ChemBase编号: 376951
• 分子式: C21H21N5O3S
• 平均质量: 423.48814
• 单一同位素质量: 423.13651056
• SMILES: c1(n(c2nc(cs2)c2ccccc2)ncc1C(=O)OCC)CN(Cc1nocc1)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CN(Cc1nocc1)C)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N5O3S/c1-3-28-20(27)17-11-22-26(19(17)13-25(2)12-16-9-10-29-24-16)21-23-18(14-30-21)15-7-5-4-6-8-15/h4-11,14H,3,12-13H2,1-2H3
• InChIKey: HFHYJORMPMRMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[(3-isoxazolylmethyl)(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): 3.7358553
• LogD (pH = 7.4): 3.8260756
• Log P: 3.827356
• 摩尔折射率: 114.5921 cm^3
• 极化性: 44.370495 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: 3.16
• LOG S: -3.68
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7