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

• ChemBase编号: 849486
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(ncc(s1)CN(Cc1cn(nc1)c1cc(OC)ccc1)C)N(C)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1cnc(s1)N(C)C)C
• InChI: InChI=1S/C18H23N5OS/c1-21(2)18-19-10-17(25-18)13-22(3)11-14-9-20-23(12-14)15-6-5-7-16(8-15)24-4/h5-10,12H,11,13H2,1-4H3
• InChIKey: LCXSTJOWNNRIDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-[({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)amino)methyl]-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 5-{[{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5274619
• LogD (pH = 7.4): 2.9680953
• Log P: 3.150789
• 摩尔折射率: 102.9326 cm^3
• 极化性: 39.15156 Å^3
• 极化表面积: 46.42 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.23
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7