[(1,3-dimethyl-1H-pyrazol-4-yl)methyl][(4-methanesulfonylphenyl)methyl]methylamine

• ChemBase编号: 833804
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c1(c(nn(c1)C)C)CN(Cc1ccc(S(=O)(=O)C)cc1)C
• Canonical SMILES: CN(Cc1cn(nc1C)C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H21N3O2S/c1-12-14(11-18(3)16-12)10-17(2)9-13-5-7-15(8-6-13)21(4,19)20/h5-8,11H,9-10H2,1-4H3
• InChIKey: SHDNFECCIQEEAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl][(4-methanesulfonylphenyl)methyl]methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl][(4-methanesulfonylphenyl)methyl]methylamine
• 别名: 1-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[4-(methylsulfonyl)benzyl]methanamine

理论计算性质

JChem

• 极化性: 33.27408 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3737767
• LogD (pH = 7.4): 1.0192697
• Log P: 1.0386544
• 摩尔折射率: 96.7118 cm^3

Provided by Chembridge

• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -0.9