[(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl](methyl)[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 453364
• 分子式: C25H26ClN5OS
• 平均质量: 480.02484
• 单一同位素质量: 479.15465916
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)CN(Cc1nc(ccc1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCc1cccc(c1)Cl)CN(Cc1cccc(n1)C)C
• InChI: InChI=1S/C25H26ClN5OS/c1-18-7-4-10-21(27-18)15-30(2)16-24-28-29-25(33-17-19-8-5-9-20(26)13-19)31(24)22-11-6-12-23(14-22)32-3/h4-14H,15-17H2,1-3H3
• InChIKey: HZUPSZGFERFPAG-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)[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: [(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl](methyl)[(6-methylpyridin-2-yl)methyl]amine
• 别名: 1-[5-[(3-chlorobenzyl)thio]-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.662599
• LogD (pH = 7.4): 4.88598
• Log P: 4.8897004
• 摩尔折射率: 146.7793 cm^3
• 极化性: 52.929752 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: 3.69
• LOG S: -6.42
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8