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

• ChemBase编号: 859149
• 分子式: C25H27ClN6S
• 平均质量: 479.04008
• 单一同位素质量: 478.17064357
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1ccc(N(C)C)cc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C25H27ClN6S/c1-30(2)22-9-7-19(8-10-22)16-31(3)17-24-28-29-25(33-18-20-11-13-27-14-12-20)32(24)23-6-4-5-21(26)15-23/h4-15H,16-18H2,1-3H3
• InChIKey: ZEALNHRAQDNMFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5816545
• LogD (pH = 7.4): 4.862163
• Log P: 4.9425735
• 摩尔折射率: 150.6754 cm^3
• 极化性: 53.47597 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -6.41
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8