({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)[(1-ethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 463536
• 分子式: C15H24N4S
• 平均质量: 292.44286
• 单一同位素质量: 292.17216779
• SMILES: c1(cn(nc1)CC)CN(Cc1scc(c1)CN(C)C)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1scc(c1)CN(C)C)C
• InChI: InChI=1S/C15H24N4S/c1-5-19-10-14(7-16-19)9-18(4)11-15-6-13(12-20-15)8-17(2)3/h6-7,10,12H,5,8-9,11H2,1-4H3
• InChIKey: ZURCRHBNWZKLTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)[(1-ethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)[(1-ethylpyrazol-4-yl)methyl]methylamine
• 别名: ({4-[(dimethylamino)methyl]-2-thienyl}methyl)[(1-ethyl-1H-pyrazol-4-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4508672
• LogD (pH = 7.4): 0.94614786
• Log P: 2.2780619
• 摩尔折射率: 98.2979 cm^3
• 极化性: 33.076824 Å^3
• 极化表面积: 24.3 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: 1.77
• LOG S: -1.84
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7