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

• ChemBase编号: 597988
• 分子式: C25H26ClN5OS
• 平均质量: 480.02484
• 单一同位素质量: 479.15465916
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1cc(c(cc1)OC)C)C)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1C)CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)C
• InChI: InChI=1S/C25H26ClN5OS/c1-18-13-20(7-8-23(18)32-3)15-30(2)16-24-28-29-25(33-17-19-9-11-27-12-10-19)31(24)22-6-4-5-21(26)14-22/h4-14H,15-17H2,1-3H3
• InChIKey: IJWNLGQEAPZACT-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-3-methylphenyl)methyl]methylamine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}[(4-methoxy-3-methylphenyl)methyl]methylamine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(4-methoxy-3-methylbenzyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.070609
• LogD (pH = 7.4): 5.1409903
• Log P: 5.1902795
• 摩尔折射率: 147.7512 cm^3
• 极化性: 52.930206 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: 3.61
• LOG S: -6.04
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8