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

• ChemBase编号: 837823
• 分子式: C25H24ClFN4OS
• 平均质量: 483.0006632
• 单一同位素质量: 482.13433831
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)CN(Cc1c(F)cccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCc1cccc(c1)Cl)CN(Cc1ccccc1F)C
• InChI: InChI=1S/C25H24ClFN4OS/c1-30(15-19-8-3-4-12-23(19)27)16-24-28-29-25(33-17-18-7-5-9-20(26)13-18)31(24)21-10-6-11-22(14-21)32-2/h3-14H,15-17H2,1-2H3
• InChIKey: WXXYZPOOUXPLDX-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][(2-fluorophenyl)methyl]methylamine
• IUPAC传统名: [(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl][(2-fluorophenyl)methyl]methylamine
• 别名: 1-[5-[(3-chlorobenzyl)thio]-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]-N-(2-fluorobenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.7086234
• LogD (pH = 7.4): 6.03109
• Log P: 6.0372324
• 摩尔折射率: 145.0833 cm^3
• 极化性: 51.709312 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: 4.83
• LOG S: -6.56
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8