[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)(4-phenylbutyl)amine

• ChemBase编号: 625741
• 分子式: C17H25N3
• 平均质量: 271.4005
• 单一同位素质量: 271.20484782
• SMILES: c1(c([nH]nc1C)C)CN(CCCCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)CCCCc1ccccc1
• InChI: InChI=1S/C17H25N3/c1-14-17(15(2)19-18-14)13-20(3)12-8-7-11-16-9-5-4-6-10-16/h4-6,9-10H,7-8,11-13H2,1-3H3,(H,18,19)
• InChIKey: DBBQBIMDNKIAGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)(4-phenylbutyl)amine
• IUPAC传统名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)(4-phenylbutyl)amine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-4-phenyl-1-butanamine

理论计算性质

JChem

• Acid pKa: 15.047423
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.36923358
• LogD (pH = 7.4): 2.0475957
• Log P: 3.4520297
• 摩尔折射率: 86.5989 cm^3
• 极化性: 32.78731 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.52
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 7