2-(3-{3-[2-(methylsulfanyl)pyrimidin-4-yl]phenyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 494533
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: n1c(ccn1CCO)c1cc(c2nc(ncc2)SC)ccc1
• Canonical SMILES: OCCn1ccc(n1)c1cccc(c1)c1ccnc(n1)SC
• InChI: InChI=1S/C16H16N4OS/c1-22-16-17-7-5-14(18-16)12-3-2-4-13(11-12)15-6-8-20(19-15)9-10-21/h2-8,11,21H,9-10H2,1H3
• InChIKey: VEXSZRSSMLPKBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-[2-(methylsulfanyl)pyrimidin-4-yl]phenyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-{3-[2-(methylsulfanyl)pyrimidin-4-yl]phenyl}pyrazol-1-yl)ethanol
• 别名: 2-(3-{3-[2-(methylthio)-4-pyrimidinyl]phenyl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.399369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1602273
• LogD (pH = 7.4): 3.1606426
• Log P: 3.160648
• 摩尔折射率: 100.1513 cm^3
• 极化性: 36.424896 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.62
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5