4-(4-methanesulfonylphenyl)-3-methyl-1-phenyl-1H-pyrazol-5-amine

• ChemBase编号: 541841
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(n(nc(c1c1ccc(S(=O)(=O)C)cc1)C)c1ccccc1)N
• Canonical SMILES: Cc1nn(c(c1c1ccc(cc1)S(=O)(=O)C)N)c1ccccc1
• InChI: InChI=1S/C17H17N3O2S/c1-12-16(13-8-10-15(11-9-13)23(2,21)22)17(18)20(19-12)14-6-4-3-5-7-14/h3-11H,18H2,1-2H3
• InChIKey: MCLUXPUMMDBEKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methanesulfonylphenyl)-3-methyl-1-phenyl-1H-pyrazol-5-amine
• IUPAC传统名: 4-(4-methanesulfonylphenyl)-5-methyl-2-phenylpyrazol-3-amine
• 别名: 3-methyl-4-[4-(methylsulfonyl)phenyl]-1-phenyl-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 19.689543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9327123
• LogD (pH = 7.4): 1.9382622
• Log P: 1.9383334
• 摩尔折射率: 92.1047 cm^3
• 极化性: 37.244236 Å^3
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.36
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 3