2-{[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethan-1-ol

• ChemBase编号: 371878
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: c1(c(n(nc1)CCC)C)CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1cnn(c1C)CCC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H27N3OS/c1-4-9-21-15(2)17(12-19-21)14-20(10-11-22)13-16-5-7-18(23-3)8-6-16/h5-8,12,22H,4,9-11,13-14H2,1-3H3
• InChIKey: FGHYPBGVETXTEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethan-1-ol
• IUPAC传统名: 2-{[(5-methyl-1-propylpyrazol-4-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethanol
• 别名: 2-{[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl][4-(methylthio)benzyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.591952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8784268
• LogD (pH = 7.4): 2.590778
• Log P: 3.0839825
• 摩尔折射率: 111.5902 cm^3
• 极化性: 38.333527 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.29
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 9