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

• ChemBase编号: 853823
• 分子式: C26H27ClN4O2S
• 平均质量: 495.03618
• 单一同位素质量: 494.1543248
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)CN(Cc1ccc(cc1)OC)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCc1cccc(c1)Cl)CN(Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C26H27ClN4O2S/c1-30(16-19-10-12-23(32-2)13-11-19)17-25-28-29-26(34-18-20-6-4-7-21(27)14-20)31(25)22-8-5-9-24(15-22)33-3/h4-15H,16-18H2,1-3H3
• InChIKey: XCLLNDAZBCGVNC-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][(4-methoxyphenyl)methyl]methylamine
• IUPAC传统名: [(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl][(4-methoxyphenyl)methyl]methylamine
• 别名: 1-[5-[(3-chlorobenzyl)thio]-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]-N-(4-methoxybenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.7762647
• LogD (pH = 7.4): 5.6944246
• Log P: 5.7368593
• 摩尔折射率: 151.3301 cm^3
• 极化性: 54.58019 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.61
• LOG S: -6.19
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8