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

• ChemBase编号: 647430
• 分子式: C23H23ClN4OS
• 平均质量: 438.97292
• 单一同位素质量: 438.12811006
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1cocc1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(nnc1SCc1ccccc1C)CN(Cc1ccoc1)C
• InChI: InChI=1S/C23H23ClN4OS/c1-17-6-3-4-7-19(17)16-30-23-26-25-22(14-27(2)13-18-10-11-29-15-18)28(23)21-9-5-8-20(24)12-21/h3-12,15H,13-14,16H2,1-2H3
• InChIKey: HUVQIHVUCNTRDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.152965
• LogD (pH = 7.4): 5.692019
• Log P: 5.7058687
• 摩尔折射率: 135.9583 cm^3
• 极化性: 48.17356 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.68
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 8