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

• ChemBase编号: 513507
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: n1(c(c(cn1)C(NCc1sc(nc1)N1CCOCC1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1cnc(s1)N1CCOCC1)C
• InChI: InChI=1S/C21H27N5O2S/c1-15(22-12-19-13-23-21(29-19)25-8-10-28-11-9-25)20-14-24-26(16(20)2)17-4-6-18(27-3)7-5-17/h4-7,13-15,22H,8-12H2,1-3H3
• InChIKey: QBLLKDGKAWLNLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl})amine
• IUPAC传统名: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl})amine
• 别名: 1-[1-(4-methoxyphenyl)-5-methyl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8865248
• LogD (pH = 7.4): 2.6013396
• Log P: 3.165377
• 摩尔折射率: 116.2809 cm^3
• 极化性: 44.562115 Å^3
• 极化表面积: 64.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.72
• 极化表面积: 64.44 Å^2
• 可自由旋转的化学键: 6