methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl]{[4-(methylsulfanyl)phenyl]methyl}amine

• ChemBase编号: 838349
• 分子式: C25H32N4OS2
• 平均质量: 468.67778
• 单一同位素质量: 468.20175366
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1ccc(SC)cc1)C)CC1OCCC1
• Canonical SMILES: CSc1ccc(cc1)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)C
• InChI: InChI=1S/C25H32N4OS2/c1-19-7-4-5-8-21(19)18-32-25-27-26-24(29(25)16-22-9-6-14-30-22)17-28(2)15-20-10-12-23(31-3)13-11-20/h4-5,7-8,10-13,22H,6,9,14-18H2,1-3H3
• InChIKey: FLJMIABZNJIWEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl]{[4-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl]{[4-(methylsulfanyl)phenyl]methyl}amine
• 别名: N-methyl-1-[5-[(2-methylbenzyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-N-[4-(methylthio)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5272493
• LogD (pH = 7.4): 5.3205056
• Log P: 5.350426
• 摩尔折射率: 139.5568 cm^3
• 极化性: 53.159252 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -5.65
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9