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

• ChemBase编号: 659558
• 分子式: C23H23ClN4OS2
• 平均质量: 471.03792
• 单一同位素质量: 470.10018106
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)CN(Cc1sccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCc1cccc(c1)Cl)CN(Cc1cccs1)C
• InChI: InChI=1S/C23H23ClN4OS2/c1-27(14-21-10-5-11-30-21)15-22-25-26-23(31-16-17-6-3-7-18(24)12-17)28(22)19-8-4-9-20(13-19)29-2/h3-13H,14-16H2,1-2H3
• InChIKey: RMSZYKIBAZWJLM-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)(thiophen-2-ylmethyl)amine
• IUPAC传统名: [(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl](methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[5-[(3-chlorobenzyl)thio]-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8223367
• LogD (pH = 7.4): 5.7623453
• Log P: 5.807412
• 摩尔折射率: 141.7568 cm^3
• 极化性: 50.710987 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: 4.33
• LOG S: -6.27
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8