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

• ChemBase编号: 784449
• 分子式: C13H19N3S
• 平均质量: 249.37506
• 单一同位素质量: 249.12996862
• SMILES: c1(cn(nc1)C)CN(Cc1c(ccs1)C)CC
• Canonical SMILES: CCN(Cc1sccc1C)Cc1cnn(c1)C
• InChI: InChI=1S/C13H19N3S/c1-4-16(9-12-7-14-15(3)8-12)10-13-11(2)5-6-17-13/h5-8H,4,9-10H2,1-3H3
• InChIKey: GMEQDEFFJCSOLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.0951385
• LogD (pH = 7.4): 1.8640915
• Log P: 2.8500865
• 摩尔折射率: 84.7964 cm^3
• 极化性: 27.784817 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.13
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5