methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]{2-[(4-methylphenyl)sulfanyl]propyl}amine

• ChemBase编号: 831606
• 分子式: C15H22N4S
• 平均质量: 290.42698
• 单一同位素质量: 290.15651772
• SMILES: c1(n(cnn1)C)CN(CC(Sc1ccc(cc1)C)C)C
• Canonical SMILES: CN(Cc1nncn1C)CC(Sc1ccc(cc1)C)C
• InChI: InChI=1S/C15H22N4S/c1-12-5-7-14(8-6-12)20-13(2)9-18(3)10-15-17-16-11-19(15)4/h5-8,11,13H,9-10H2,1-4H3
• InChIKey: FNKNKEJMGZCGII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]{2-[(4-methylphenyl)sulfanyl]propyl}amine
• IUPAC传统名: methyl[(4-methyl-1,2,4-triazol-3-yl)methyl]{2-[(4-methylphenyl)sulfanyl]propyl}amine
• 别名: N-methyl-2-[(4-methylphenyl)thio]-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9068593
• LogD (pH = 7.4): 2.1135385
• Log P: 2.206988
• 摩尔折射率: 88.4787 cm^3
• 极化性: 33.16383 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.37
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6