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

• ChemBase编号: 464957
• 分子式: C24H30N4O4S
• 平均质量: 470.5844
• 单一同位素质量: 470.19877646
• SMILES: n1(c(c(cn1)C(=O)OCC)CNC1CC(OCC1)(C)C)c1nc(cs1)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)c1cnn(c1CNC1CCOC(C1)(C)C)c1scc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C24H30N4O4S/c1-5-31-22(29)19-13-26-28(21(19)14-25-17-10-11-32-24(2,3)12-17)23-27-20(15-33-23)16-6-8-18(30-4)9-7-16/h6-9,13,15,17,25H,5,10-12,14H2,1-4H3
• InChIKey: ZLSAPZXTRATAFB-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-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[(2,2-dimethyloxan-4-yl)amino]methyl}-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate
• 别名: ethyl 5-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]methyl}-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2707374
• LogD (pH = 7.4): 3.005019
• Log P: 3.7744842
• 摩尔折射率: 127.7607 cm^3
• 极化性: 50.47768 Å^3
• 极化表面积: 87.5 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: 1
• Log P: 4.02
• LOG S: -5.3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 6