methyl({[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl})[2-(methylsulfanyl)ethyl]amine

• ChemBase编号: 729579
• 分子式: C15H21N3S
• 平均质量: 275.41234
• 单一同位素质量: 275.14561869
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN(CCSC)C
• Canonical SMILES: CSCCN(Cc1cc(C)ccc1n1cccn1)C
• InChI: InChI=1S/C15H21N3S/c1-13-5-6-15(18-8-4-7-16-18)14(11-13)12-17(2)9-10-19-3/h4-8,11H,9-10,12H2,1-3H3
• InChIKey: QWHILYIXHSADTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl})[2-(methylsulfanyl)ethyl]amine
• IUPAC传统名: methyl({[5-methyl-2-(pyrazol-1-yl)phenyl]methyl})[2-(methylsulfanyl)ethyl]amine
• 别名: N-methyl-N-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-2-(methylthio)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.15354307
• LogD (pH = 7.4): 1.7870445
• Log P: 3.3062515
• 摩尔折射率: 85.1295 cm^3
• 极化性: 33.003204 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.0
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6