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

• ChemBase编号: 831041
• 分子式: C26H28ClN5OS
• 平均质量: 494.05142
• 单一同位素质量: 493.17030922
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1cc(c(cc1C)OC)C)C)c1cc(Cl)ccc1
• Canonical SMILES: COc1cc(C)c(cc1C)CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)C
• InChI: InChI=1S/C26H28ClN5OS/c1-18-13-24(33-4)19(2)12-21(18)15-31(3)16-25-29-30-26(34-17-20-8-10-28-11-9-20)32(25)23-7-5-6-22(27)14-23/h5-14H,15-17H2,1-4H3
• InChIKey: WNJDQGPKEFJGGP-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-methoxy-2,5-dimethylphenyl)methyl]methylamine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}[(4-methoxy-2,5-dimethylphenyl)methyl]methylamine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(4-methoxy-2,5-dimethylbenzyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4889855
• LogD (pH = 7.4): 5.642299
• Log P: 5.703701
• 摩尔折射率: 152.7924 cm^3
• 极化性: 54.695404 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.06
• LOG S: -6.44
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8