ethyl 5-[(cyclopropylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 513740
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1(c(c(cn1)C(=O)OCC)CNC1CC1)c1nc(cs1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNC1CC1)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c1-2-25-18(24)15-10-21-23(17(15)11-20-14-8-9-14)19-22-16(12-26-19)13-6-4-3-5-7-13/h3-7,10,12,14,20H,2,8-9,11H2,1H3
• InChIKey: GEDFKBMUKRGISW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(cyclopropylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-[(cyclopropylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-[(cyclopropylamino)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): 1.7225264
• LogD (pH = 7.4): 3.363476
• Log P: 3.7393823
• 摩尔折射率: 100.9762 cm^3
• 极化性: 39.896812 Å^3
• 极化表面积: 69.04 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: 6
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.67
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6