2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 393364
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc(cc(c1)C)C)Cc1c([nH]nc1C)C
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1cc(C)cc(c1)C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H22N6O/c1-10-5-11(2)7-14(6-10)24-18(20-17(23-24)9-16(19)25)8-15-12(3)21-22-13(15)4/h5-7H,8-9H2,1-4H3,(H2,19,25)(H,21,22)
• InChIKey: VBBQOEZELAEQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-(3,5-dimethylphenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.323226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.55214
• LogD (pH = 7.4): 2.5553637
• Log P: 2.555405
• 摩尔折射率: 99.0581 cm^3
• 极化性: 36.6271 Å^3
• 极化表面积: 102.48 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: 2
• Log P: 2.24
• LOG S: -3.58
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 5