ethyl 5-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrazole-4-carboxylate

• ChemBase编号: 849246
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: c1(n(c2nc(cs2)c2ccc(cc2)OC)ncc1C(=O)OCC)CN1C2CC(C1)CC2
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CC2CC1CC2)c1scc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C23H26N4O3S/c1-3-30-22(28)19-11-24-27(21(19)13-26-12-15-4-7-17(26)10-15)23-25-20(14-31-23)16-5-8-18(29-2)9-6-16/h5-6,8-9,11,14-15,17H,3-4,7,10,12-13H2,1-2H3
• InChIKey: MRNIJTDGXCIRNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate
• 别名: ethyl 5-(2-azabicyclo[2.2.1]hept-2-ylmethyl)-1-[4-(4-methoxyphenyl)-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): 2.7334428
• LogD (pH = 7.4): 4.1371927
• Log P: 4.3007674
• 摩尔折射率: 120.0751 cm^3
• 极化性: 47.210835 Å^3
• 极化表面积: 69.48 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: 0
• Log P: 4.76
• LOG S: -4.06
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5