[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 558746
• 分子式: C12H17N3S
• 平均质量: 235.34848
• 单一同位素质量: 235.11431856
• SMILES: c1(c(n(nc1)C)C)CN(Cc1cscc1)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1cscc1
• InChI: InChI=1S/C12H17N3S/c1-10-12(6-13-15(10)3)8-14(2)7-11-4-5-16-9-11/h4-6,9H,7-8H2,1-3H3
• InChIKey: PNTYNMYLARVGNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl](methyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.134538
• LogD (pH = 7.4): 1.5708709
• Log P: 2.046979
• 摩尔折射率: 80.3722 cm^3
• 极化性: 25.945623 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.95
• LOG S: -1.58
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4