{[4-(3-chlorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}(methyl)[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 617245
• 分子式: C25H26ClN5S
• 平均质量: 464.02544
• 单一同位素质量: 463.15974454
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1nc(ccc1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(nnc1SCc1ccccc1C)CN(Cc1cccc(n1)C)C
• InChI: InChI=1S/C25H26ClN5S/c1-18-8-4-5-10-20(18)17-32-25-29-28-24(31(25)23-13-7-11-21(26)14-23)16-30(3)15-22-12-6-9-19(2)27-22/h4-14H,15-17H2,1-3H3
• InChIKey: JRRZRLVYRVREDT-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)[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]methyl}(methyl)[(6-methylpyridin-2-yl)methyl]amine
• 别名: ({4-(3-chlorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl[(6-methyl-2-pyridinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.333679
• LogD (pH = 7.4): 5.557072
• Log P: 5.560793
• 摩尔折射率: 145.3573 cm^3
• 极化性: 52.190216 Å^3
• 极化表面积: 46.84 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: 4.14
• LOG S: -6.99
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8