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

• ChemBase编号: 348726
• 分子式: C25H26ClN5S
• 平均质量: 464.02544
• 单一同位素质量: 463.15974454
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1ccc(cc1)CC)C)c1cc(Cl)ccc1
• Canonical SMILES: CCc1ccc(cc1)CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)C
• InChI: InChI=1S/C25H26ClN5S/c1-3-19-7-9-20(10-8-19)16-30(2)17-24-28-29-25(32-18-21-11-13-27-14-12-21)31(24)23-6-4-5-22(26)15-23/h4-15H,3,16-18H2,1-2H3
• InChIKey: ZXXDJNVDCYQJMH-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-ethylphenyl)methyl]methylamine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}[(4-ethylphenyl)methyl]methylamine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(4-ethylbenzyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.557635
• LogD (pH = 7.4): 5.7282357
• Log P: 5.7925196
• 摩尔折射率: 145.889 cm^3
• 极化性: 52.265884 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -6.65
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8