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

• ChemBase编号: 568486
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(cn(nc1)C)CN(Cc1scc(C#CCO)c1)CCOC
• Canonical SMILES: COCCN(Cc1scc(c1)C#CCO)Cc1cnn(c1)C
• InChI: InChI=1S/C16H21N3O2S/c1-18-10-15(9-17-18)11-19(5-7-21-2)12-16-8-14(13-22-16)4-3-6-20/h8-10,13,20H,5-7,11-12H2,1-2H3
• InChIKey: DRAGXIVEJFZGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[(2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-[5-({(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33824027
• LogD (pH = 7.4): 1.2932732
• Log P: 1.6393758
• 摩尔折射率: 98.4979 cm^3
• 极化性: 33.61239 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -0.84
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 9