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

• ChemBase编号: 431521
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1(c(nn(c1=O)CC(=O)Nc1nn(cc1)C)C1CCNCC1)c1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccccc1)C1CCNCC1)Nc1ccn(n1)C
• InChI: InChI=1S/C19H23N7O2/c1-24-12-9-16(22-24)21-17(27)13-25-19(28)26(15-5-3-2-4-6-15)18(23-25)14-7-10-20-11-8-14/h2-6,9,12,14,20H,7-8,10-11,13H2,1H3,(H,21,22,27)
• InChIKey: ZPCBTGXFVOHZAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.136876
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6384842
• LogD (pH = 7.4): -0.98450196
• Log P: 1.2908854
• 摩尔折射率: 116.747 cm^3
• 极化性: 39.42134 Å^3
• 极化表面积: 94.86 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: 5
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.92
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 5