[(4-methanesulfonylphenyl)methyl](methyl)(1H-pyrazol-3-ylmethyl)amine

• ChemBase编号: 733690
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2n[nH]cc2)C)cc1)C
• Canonical SMILES: CN(Cc1n[nH]cc1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C13H17N3O2S/c1-16(10-12-7-8-14-15-12)9-11-3-5-13(6-4-11)19(2,17)18/h3-8H,9-10H2,1-2H3,(H,14,15)
• InChIKey: BRQYBZCBNTVOHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl](methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl](methyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: N-methyl-1-[4-(methylsulfonyl)phenyl]-N-(1H-pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.190959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6880129
• LogD (pH = 7.4): 0.86233616
• Log P: 0.8650801
• 摩尔折射率: 76.3821 cm^3
• 极化性: 29.755682 Å^3
• 极化表面积: 66.06 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: 0.23
• LOG S: -0.43
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5