methyl[(3-methyl-1H-pyrazol-4-yl)methyl]{[3-(methylsulfanyl)phenyl]methyl}amine

• ChemBase编号: 433820
• 分子式: C14H19N3S
• 平均质量: 261.38576
• 单一同位素质量: 261.12996862
• SMILES: c1(c(n[nH]c1)C)CN(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(Cc1c[nH]nc1C)C
• InChI: InChI=1S/C14H19N3S/c1-11-13(8-15-16-11)10-17(2)9-12-5-4-6-14(7-12)18-3/h4-8H,9-10H2,1-3H3,(H,15,16)
• InChIKey: RTTFKDFLIPGNNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1H-pyrazol-4-yl)methyl]{[3-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: methyl[(3-methyl-1H-pyrazol-4-yl)methyl]{[3-(methylsulfanyl)phenyl]methyl}amine
• 别名: N-methyl-1-(3-methyl-1H-pyrazol-4-yl)-N-[3-(methylthio)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.38586172
• LogD (pH = 7.4): 2.1256826
• Log P: 2.702887
• 摩尔折射率: 80.2511 cm^3
• 极化性: 30.437395 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.941817

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.57
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5