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

• ChemBase编号: 548476
• 分子式: C25H26ClN5OS
• 平均质量: 480.02484
• 单一同位素质量: 479.15465916
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1ccc(cc1)OCC)C)c1cc(Cl)ccc1
• Canonical SMILES: CCOc1ccc(cc1)CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)C
• InChI: InChI=1S/C25H26ClN5OS/c1-3-32-23-9-7-19(8-10-23)16-30(2)17-24-28-29-25(33-18-20-11-13-27-14-12-20)31(24)22-6-4-5-21(26)15-22/h4-15H,3,16-18H2,1-2H3
• InChIKey: PPSDERGNTZPMHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}[(4-ethoxyphenyl)methyl]methylamine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}[(4-ethoxyphenyl)methyl]methylamine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(4-ethoxybenzyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9632926
• LogD (pH = 7.4): 4.989792
• Log P: 5.033666
• 摩尔折射率: 147.4586 cm^3
• 极化性: 53.00701 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.64
• LOG S: -6.11
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8