[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]({[5-(methoxymethyl)furan-2-yl]methyl})methylamine

• ChemBase编号: 859670
• 分子式: C19H23ClN4O2S
• 平均质量: 406.92952
• 单一同位素质量: 406.12302468
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(Cc1oc(cc1)COC)C)C
• Canonical SMILES: COCc1ccc(o1)CN(Cc1nnc(n1C)SCc1ccccc1Cl)C
• InChI: InChI=1S/C19H23ClN4O2S/c1-23(10-15-8-9-16(26-15)12-25-3)11-18-21-22-19(24(18)2)27-13-14-6-4-5-7-17(14)20/h4-9H,10-13H2,1-3H3
• InChIKey: LBCIFOAGUIEOBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]({[5-(methoxymethyl)furan-2-yl]methyl})methylamine
• IUPAC传统名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]({[5-(methoxymethyl)furan-2-yl]methyl})methylamine
• 别名: ({5-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl){[5-(methoxymethyl)-2-furyl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8421774
• LogD (pH = 7.4): 3.2418222
• Log P: 3.250268
• 摩尔折射率: 112.1423 cm^3
• 极化性: 42.291023 Å^3
• 极化表面积: 56.32 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: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -4.27
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 8