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

• ChemBase编号: 400520
• 分子式: C21H20N4O3S
• 平均质量: 408.4735
• 单一同位素质量: 408.12561152
• SMILES: n1(c2nc(cs2)c2ccccc2)c(c(cn1)C(=O)OCC)CNCc1occc1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCc1ccco1)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H20N4O3S/c1-2-27-20(26)17-12-23-25(19(17)13-22-11-16-9-6-10-28-16)21-24-18(14-29-21)15-7-4-3-5-8-15/h3-10,12,14,22H,2,11,13H2,1H3
• InChIKey: MJCKCDLKFMMEAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(furan-2-ylmethyl)amino]methyl}-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[(furan-2-ylmethyl)amino]methyl}-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[(2-furylmethyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.344717
• LogD (pH = 7.4): 4.036245
• Log P: 4.0585375
• 摩尔折射率: 110.7685 cm^3
• 极化性: 43.401993 Å^3
• 极化表面积: 82.18 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: 7
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.95
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7