2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]-5-(methanesulfonylmethyl)pyridine

• ChemBase编号: 751611
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: n1(c2c(c3ncc(CS(=O)(=O)C)cc3)ccc(c2)OC)nc(cc1C)C
• Canonical SMILES: COc1ccc(c(c1)n1nc(cc1C)C)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C19H21N3O3S/c1-13-9-14(2)22(21-13)19-10-16(25-3)6-7-17(19)18-8-5-15(11-20-18)12-26(4,23)24/h5-11H,12H2,1-4H3
• InChIKey: WMBCNLHEAFXYLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]-5-(methanesulfonylmethyl)pyridine
• IUPAC传统名: 2-[2-(3,5-dimethylpyrazol-1-yl)-4-methoxyphenyl]-5-(methanesulfonylmethyl)pyridine
• 别名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]-5-[(methylsulfonyl)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 17.946337
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6381162
• LogD (pH = 7.4): 1.6500189
• Log P: 1.6501726
• 摩尔折射率: 102.236 cm^3
• 极化性: 41.35234 Å^3
• 极化表面积: 74.08 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: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.3
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 5