3-[5-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)thiophen-3-yl]prop-2-yn-1-ol

• ChemBase编号: 740197
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(c(nn(c1)C)C)CN(Cc1scc(C#CCO)c1)C
• Canonical SMILES: CN(Cc1cn(nc1C)C)Cc1cc(cs1)C#CCO
• InChI: InChI=1S/C15H19N3OS/c1-12-14(9-18(3)16-12)8-17(2)10-15-7-13(11-20-15)5-4-6-19/h7,9,11,19H,6,8,10H2,1-3H3
• InChIKey: JNOQJNDETFKDEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• 别名: 3-(5-{[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39675942
• LogD (pH = 7.4): 1.3181292
• Log P: 1.8177215
• 摩尔折射率: 92.0459 cm^3
• 极化性: 30.98674 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -1.87
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6