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

• ChemBase编号: 492723
• 分子式: C24H25ClN4OS
• 平均质量: 452.9995
• 单一同位素质量: 452.14376012
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1oc(cc1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(nnc1SCc1ccccc1C)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C24H25ClN4OS/c1-17-7-4-5-8-19(17)16-31-24-27-26-23(29(24)21-10-6-9-20(25)13-21)15-28(3)14-22-12-11-18(2)30-22/h4-13H,14-16H2,1-3H3
• InChIKey: QWXUSVJSFZCABZ-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}(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: ({4-(3-chlorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl[(5-methyl-2-furyl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.210595
• LogD (pH = 7.4): 5.8086863
• Log P: 5.8254313
• 摩尔折射率: 140.9855 cm^3
• 极化性: 49.9406 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: 4.81
• LOG S: -6.92
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 8