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

• ChemBase编号: 723559
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n(nc(n1)CC(=O)N)c1c(C)cccc1)Cn1nc(c(c1C)C(=O)C)C
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1ccccc1C)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H22N6O2/c1-11-7-5-6-8-15(11)25-18(21-17(23-25)9-16(20)27)10-24-13(3)19(14(4)26)12(2)22-24/h5-8H,9-10H2,1-4H3,(H2,20,27)
• InChIKey: PKOCBWIOTZCCIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.11677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4401454
• LogD (pH = 7.4): 1.4406959
• Log P: 1.4407029
• 摩尔折射率: 114.4127 cm^3
• 极化性: 38.616287 Å^3
• 极化表面积: 108.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.46
• 极化表面积: 108.69 Å^2
• 可自由旋转的化学键: 6