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

• ChemBase编号: 369159
• 分子式: C25H25ClN4OS
• 平均质量: 465.0102
• 单一同位素质量: 464.14376012
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)CN(Cc1ccccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCc1cccc(c1)Cl)CN(Cc1ccccc1)C
• InChI: InChI=1S/C25H25ClN4OS/c1-29(16-19-8-4-3-5-9-19)17-24-27-28-25(32-18-20-10-6-11-21(26)14-20)30(24)22-12-7-13-23(15-22)31-2/h3-15H,16-18H2,1-2H3
• InChIKey: FLDCPNLMFPRLGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl[(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]methylamine
• IUPAC传统名: benzyl[(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: N-benzyl-1-[5-[(3-chlorobenzyl)thio]-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.815665
• LogD (pH = 7.4): 5.838065
• Log P: 5.894531
• 摩尔折射率: 144.8669 cm^3
• 极化性: 52.07303 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: 4.69
• LOG S: -6.42
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8