N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

• ChemBase编号: 358132
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1c(nn(c1)C)C)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)NCc1cn(nc1C)C
• InChI: InChI=1S/C19H24N6O2/c1-14-17(12-23(3)21-14)11-20-18(26)13-25-19(27)24(15(2)22-25)10-9-16-7-5-4-6-8-16/h4-8,12H,9-11,13H2,1-3H3,(H,20,26)
• InChIKey: MKVBRUQRXADZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.9024515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0783416
• LogD (pH = 7.4): 1.0790392
• Log P: 1.0790482
• 摩尔折射率: 113.2376 cm^3
• 极化性: 38.556057 Å^3
• 极化表面积: 82.83 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: -0.65
• LOG S: -2.64
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 7