methyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)[3-(phenylsulfanyl)propyl]amine

• ChemBase编号: 583485
• 分子式: C18H22N4OS2
• 平均质量: 374.52348
• 单一同位素质量: 374.12350334
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(CCCSc1ccccc1)C
• Canonical SMILES: CN(Cc1ccc(o1)Sc1nncn1C)CCCSc1ccccc1
• InChI: InChI=1S/C18H22N4OS2/c1-21(11-6-12-24-16-7-4-3-5-8-16)13-15-9-10-17(23-15)25-18-20-19-14-22(18)2/h3-5,7-10,14H,6,11-13H2,1-2H3
• InChIKey: CTTCGRDORNFJGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)[3-(phenylsulfanyl)propyl]amine
• IUPAC传统名: methyl({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)[3-(phenylsulfanyl)propyl]amine
• 别名: N-methyl-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-(phenylthio)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.76748073
• LogD (pH = 7.4): 2.540229
• Log P: 3.4680538
• 摩尔折射率: 108.2325 cm^3
• 极化性: 40.922977 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.75
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 9