[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl})amine

• ChemBase编号: 389192
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: n1(c(c(cn1)C(NCc1sc(nc1)N1CCOCC1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C20H25N5OS/c1-15(19-14-23-25(16(19)2)17-6-4-3-5-7-17)21-12-18-13-22-20(27-18)24-8-10-26-11-9-24/h3-7,13-15,21H,8-12H2,1-2H3
• InChIKey: LDBWBGDPHIUSSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl})amine
• IUPAC传统名: [1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl})amine
• 别名: 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-N-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0441947
• LogD (pH = 7.4): 2.7590096
• Log P: 3.323048
• 摩尔折射率: 109.8177 cm^3
• 极化性: 42.04273 Å^3
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.87
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 6