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

• ChemBase编号: 641444
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(nc(nc1CCCn1nc(cc1C)C)CC(=O)N)c1c(C)cccc1
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1ccccc1C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H24N6O/c1-13-7-4-5-8-16(13)25-19(21-18(23-25)12-17(20)26)9-6-10-24-15(3)11-14(2)22-24/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H2,20,26)
• InChIKey: LZTRVLVTGCGGBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.836716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.431219
• LogD (pH = 7.4): 2.4343312
• Log P: 2.434371
• 摩尔折射率: 113.4643 cm^3
• 极化性: 38.466553 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.8
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 7