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

• ChemBase编号: 687142
• 分子式: C24H24ClN5OS
• 平均质量: 465.99826
• 单一同位素质量: 465.13900909
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)CN(Cc1ncccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCc1cccc(c1)Cl)CN(Cc1ccccn1)C
• InChI: InChI=1S/C24H24ClN5OS/c1-29(15-20-9-3-4-12-26-20)16-23-27-28-24(32-17-18-7-5-8-19(25)13-18)30(23)21-10-6-11-22(14-21)31-2/h3-14H,15-17H2,1-2H3
• InChIKey: PQOIWJSKHYHOSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl](methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl](methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[5-[(3-chlorobenzyl)thio]-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.595368
• LogD (pH = 7.4): 4.755844
• Log P: 4.7583303
• 摩尔折射率: 142.1878 cm^3
• 极化性: 51.16384 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: 3.19
• LOG S: -5.77
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8