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

• ChemBase编号: 353622
• 分子式: C25H25ClN4OS
• 平均质量: 465.0102
• 单一同位素质量: 464.14376012
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(Cc1cc(Oc2ccccc2)ccc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccccc1Cl)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C25H25ClN4OS/c1-29(16-19-9-8-13-22(15-19)31-21-11-4-3-5-12-21)17-24-27-28-25(30(24)2)32-18-20-10-6-7-14-23(20)26/h3-15H,16-18H2,1-2H3
• InChIKey: RTPKVXRTXNPITE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)[(3-phenoxyphenyl)methyl]amine
• IUPAC传统名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)[(3-phenoxyphenyl)methyl]amine
• 别名: ({5-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)methyl(3-phenoxybenzyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1888094
• LogD (pH = 7.4): 5.8727593
• Log P: 5.894531
• 摩尔折射率: 134.5476 cm^3
• 极化性: 51.366356 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 4.9
• LOG S: -6.26
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9