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

• ChemBase编号: 514211
• 分子式: C21H27N5OS
• 平均质量: 397.53698
• 单一同位素质量: 397.19363151
• SMILES: n1(c(c(cn1)C(NCc1sc(nc1)N1CCCC1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1cnc(s1)N1CCCC1)C
• InChI: InChI=1S/C21H27N5OS/c1-15(22-12-19-13-23-21(28-19)25-10-4-5-11-25)20-14-24-26(16(20)2)17-6-8-18(27-3)9-7-17/h6-9,13-15,22H,4-5,10-12H2,1-3H3
• InChIKey: SFDZVHLYDYXXGK-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-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl})amine
• IUPAC传统名: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}({[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl})amine
• 别名: 1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-N-{[2-(1-pyrrolidinyl)-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): 1.5073261
• LogD (pH = 7.4): 3.2227716
• Log P: 3.789675
• 摩尔折射率: 114.7474 cm^3
• 极化性: 43.865105 Å^3
• 极化表面积: 55.21 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: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.36
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 6