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

• ChemBase编号: 332403
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: n1(c(c(cn1)C(=O)OCC)CNC1CC(OCC1)(C)C)c1nc(cs1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNC1CCOC(C1)(C)C)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C23H28N4O3S/c1-4-29-21(28)18-13-25-27(20(18)14-24-17-10-11-30-23(2,3)12-17)22-26-19(15-31-22)16-8-6-5-7-9-16/h5-9,13,15,17,24H,4,10-12,14H2,1-3H3
• InChIKey: BRBRCVSJYMUOEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(2,2-dimethyloxan-4-yl)amino]methyl}-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[(2,2-dimethyloxan-4-yl)amino]methyl}-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)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): 1.4284087
• LogD (pH = 7.4): 3.1626902
• Log P: 3.9321554
• 摩尔折射率: 121.2975 cm^3
• 极化性: 47.956562 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.45
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6