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

• ChemBase编号: 450436
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1n(c2nccs2)ccc1)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1cccn1c1nccs1
• InChI: InChI=1S/C18H25N5S/c1-5-21(13-17-14(3)20-23(6-2)15(17)4)12-16-8-7-10-22(16)18-19-9-11-24-18/h7-11H,5-6,12-13H2,1-4H3
• InChIKey: QZASTZQDYHIKJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.57
• 极化表面积: 38.88 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.90194833
• LogD (pH = 7.4): 2.6625404
• Log P: 3.3360858
• 摩尔折射率: 121.6667 cm^3
• 极化性: 37.828716 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7