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

• ChemBase编号: 456834
• 分子式: C18H26N4OS2
• 平均质量: 378.55524
• 单一同位素质量: 378.15480347
• SMILES: n1(c(nnc1SC)CN(Cc1ccc(SC)cc1)C)CC1OCCC1
• Canonical SMILES: CSc1ccc(cc1)CN(Cc1nnc(n1CC1CCCO1)SC)C
• InChI: InChI=1S/C18H26N4OS2/c1-21(11-14-6-8-16(24-2)9-7-14)13-17-19-20-18(25-3)22(17)12-15-5-4-10-23-15/h6-9,15H,4-5,10-13H2,1-3H3
• InChIKey: NQEPSYWSIQBBOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3892004
• LogD (pH = 7.4): 3.1860795
• Log P: 3.2163098
• 摩尔折射率: 109.8538 cm^3
• 极化性: 41.789597 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.57
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6