ethyl 1-(7-chloroquinolin-4-yl)-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 686276
• 分子式: C22H22ClN5O2S
• 平均质量: 455.96038
• 单一同位素质量: 455.11827365
• SMILES: c1(n(ncc1C(=O)OCC)c1c2c(cc(cc2)Cl)ncc1)CN(Cc1nc(sc1)C)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CN(Cc1csc(n1)C)C)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C22H22ClN5O2S/c1-4-30-22(29)18-10-25-28(20-7-8-24-19-9-15(23)5-6-17(19)20)21(18)12-27(3)11-16-13-31-14(2)26-16/h5-10,13H,4,11-12H2,1-3H3
• InChIKey: PPMMBCXRWMAQBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(7-chloroquinolin-4-yl)-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(7-chloroquinolin-4-yl)-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)pyrazole-4-carboxylate
• 别名: ethyl 1-(7-chloro-4-quinolinyl)-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-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): 3.1580586
• LogD (pH = 7.4): 3.6208622
• Log P: 3.630249
• 摩尔折射率: 122.0794 cm^3
• 极化性: 48.32867 Å^3
• 极化表面积: 73.14 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: 4.22
• LOG S: -4.75
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6