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

• ChemBase编号: 625126
• 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(Cc1sc(C#CCO)cc1)CCOC
• Canonical SMILES: COCCN(Cc1ccc(s1)C#CCO)Cc1cnn(c1)C
• InChI: InChI=1S/C16H21N3O2S/c1-18-11-14(10-17-18)12-19(7-9-21-2)13-16-6-5-15(22-16)4-3-8-20/h5-6,10-11,20H,7-9,12-13H2,1-2H3
• InChIKey: VVCCNTCHQQCJGG-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-2-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[(2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-[5-({(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-thienyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.009582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1288514
• LogD (pH = 7.4): 1.4678175
• Log P: 1.7718153
• 摩尔折射率: 98.282 cm^3
• 极化性: 33.6224 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