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

• ChemBase编号: 781088
• 分子式: C24H24ClN5OS
• 平均质量: 465.99826
• 单一同位素质量: 465.13900909
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1ccc(cc1)OC)C)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1)CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)C
• InChI: InChI=1S/C24H24ClN5OS/c1-29(15-18-6-8-22(31-2)9-7-18)16-23-27-28-24(32-17-19-10-12-26-13-11-19)30(23)21-5-3-4-20(25)14-21/h3-14H,15-17H2,1-2H3
• InChIKey: TYIBXIJGOCCGRL-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-methoxyphenyl)methyl]methylamine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}[(4-methoxyphenyl)methyl]methylamine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(4-methoxybenzyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6043363
• LogD (pH = 7.4): 4.632759
• Log P: 4.6768584
• 摩尔折射率: 142.71 cm^3
• 极化性: 51.16408 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -5.43
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8