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

• ChemBase编号: 733887
• 分子式: C23H23ClN4O2S
• 平均质量: 454.97232
• 单一同位素质量: 454.12302468
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)CN(Cc1occc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCc1cccc(c1)Cl)CN(Cc1ccco1)C
• InChI: InChI=1S/C23H23ClN4O2S/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: CNLQUQOQRXXIPO-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](furan-2-ylmethyl)methylamine
• IUPAC传统名: [(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl](furan-2-ylmethyl)methylamine
• 别名: 1-[5-[(3-chlorobenzyl)thio]-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]-N-(2-furylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3973007
• LogD (pH = 7.4): 4.9407268
• Log P: 4.9547772
• 摩尔折射率: 137.2578 cm^3
• 极化性: 48.92379 Å^3
• 极化表面积: 56.32 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: 3.86
• LOG S: -5.58
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 8