(1H-imidazol-4-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})propylamine

• ChemBase编号: 330586
• 分子式: C15H21N3S
• 平均质量: 275.41234
• 单一同位素质量: 275.14561869
• SMILES: n1c(c[nH]c1)CN(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(Cc1c[nH]cn1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C15H21N3S/c1-3-8-18(11-14-9-16-12-17-14)10-13-4-6-15(19-2)7-5-13/h4-7,9,12H,3,8,10-11H2,1-2H3,(H,16,17)
• InChIKey: FXYNZHBRXBVYDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-4-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})propylamine
• IUPAC传统名: (1H-imidazol-4-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})propylamine
• 别名: (1H-imidazol-4-ylmethyl)[4-(methylthio)benzyl]propylamine

理论计算性质

JChem

• Acid pKa: 12.90849
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0302901
• LogD (pH = 7.4): 2.596401
• Log P: 3.1096652
• 摩尔折射率: 83.6774 cm^3
• 极化性: 32.372574 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: 3.19
• LOG S: -2.92
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 7