2-[4-(4-benzyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 644751
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n1(c(=O)n(nc1C1CCN(c2cc(C(=O)N)ccn2)CC1)C)Cc1ccccc1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C21H24N6O2/c1-25-21(29)27(14-15-5-3-2-4-6-15)20(24-25)16-8-11-26(12-9-16)18-13-17(19(22)28)7-10-23-18/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H2,22,28)
• InChIKey: QQWYQNGRIBWVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-benzyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[4-(4-benzyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carboxamide
• 别名: 2-[4-(4-benzyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.856325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1497529
• LogD (pH = 7.4): 2.2162166
• Log P: 2.2171383
• 摩尔折射率: 111.0314 cm^3
• 极化性: 41.20071 Å^3
• 极化表面积: 95.13 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: 1
• Log P: -0.03
• LOG S: -3.35
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 5