[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 608930
• 分子式: C16H25N3S
• 平均质量: 291.4548
• 单一同位素质量: 291.17691882
• SMILES: c1(cn(nc1)CC)CN(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1sccc1C)CC(C)C
• InChI: InChI=1S/C16H25N3S/c1-5-19-11-15(8-17-19)10-18(9-13(2)3)12-16-14(4)6-7-20-16/h6-8,11,13H,5,9-10,12H2,1-4H3
• InChIKey: YJPMERUOSFJUCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl](2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methyl-N-[(3-methyl-2-thienyl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.91829133
• LogD (pH = 7.4): 2.533458
• Log P: 4.0943894
• 摩尔折射率: 98.5406 cm^3
• 极化性: 33.312916 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.94
• LOG S: -3.68
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7