N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide

• ChemBase编号: 575896
• 分子式: C20H21ClN4O2S
• 平均质量: 416.92434
• 单一同位素质量: 416.10737461
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(cc1)OC)SCc1cc(Cl)ccc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc(n1C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C20H21ClN4O2S/c1-25-18(10-11-22-19(26)15-6-8-17(27-2)9-7-15)23-24-20(25)28-13-14-4-3-5-16(21)12-14/h3-9,12H,10-11,13H2,1-2H3,(H,22,26)
• InChIKey: DZPICNIGQNXLIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6064498
• LogD (pH = 7.4): 3.606504
• Log P: 3.6065047
• 摩尔折射率: 114.9018 cm^3
• 极化性: 43.03871 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -6.92
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7