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

• ChemBase编号: 661505
• 分子式: C17H23N5S
• 平均质量: 329.46302
• 单一同位素质量: 329.16741676
• SMILES: n1(c2nccs2)c(CN(Cc2cn(nc2)C)CC(C)C)ccc1
• Canonical SMILES: CC(CN(Cc1cccn1c1nccs1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C17H23N5S/c1-14(2)10-21(12-15-9-19-20(3)11-15)13-16-5-4-7-22(16)17-18-6-8-23-17/h4-9,11,14H,10,12-13H2,1-3H3
• InChIKey: SFMLSCJQTGBLNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: (2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• 别名: 2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6990024
• LogD (pH = 7.4): 2.4579673
• Log P: 3.5358415
• 摩尔折射率: 116.1725 cm^3
• 极化性: 36.14647 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.04
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7