5-(methanesulfonylmethyl)-2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridine

• ChemBase编号: 593164
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(n2nccc2)c(c2ncc(CS(=O)(=O)C)cc2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C17H17N3O2S/c1-13-4-6-15(17(10-13)20-9-3-8-19-20)16-7-5-14(11-18-16)12-23(2,21)22/h3-11H,12H2,1-2H3
• InChIKey: GQDFKVSCNLDHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methanesulfonylmethyl)-2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridine
• IUPAC传统名: 5-(methanesulfonylmethyl)-2-[4-methyl-2-(pyrazol-1-yl)phenyl]pyridine
• 别名: 2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-5-[(methylsulfonyl)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 17.941101
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9803615
• LogD (pH = 7.4): 1.9902067
• Log P: 1.9903338
• 摩尔折射率: 91.0728 cm^3
• 极化性: 37.085613 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.0
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4