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

• ChemBase编号: 367501
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: n1(c(nc(n1)Cc1cc(Cl)ccc1)CNC(=O)C)c1nc(ccc1)C
• Canonical SMILES: CC(=O)NCc1nc(nn1c1cccc(n1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H18ClN5O/c1-12-5-3-8-17(21-12)24-18(11-20-13(2)25)22-16(23-24)10-14-6-4-7-15(19)9-14/h3-9H,10-11H2,1-2H3,(H,20,25)
• InChIKey: ZZBBQSMMYPDMTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(3-chlorophenyl)methyl]-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl}methyl)acetamide
• IUPAC传统名: N-({5-[(3-chlorophenyl)methyl]-2-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl}methyl)acetamide
• 别名: N-{[3-(3-chlorobenzyl)-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.727676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9760702
• LogD (pH = 7.4): 2.9762263
• Log P: 2.9762301
• 摩尔折射率: 97.7372 cm^3
• 极化性: 36.68521 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.54
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5