3-[1-(2-aminopyridine-4-carbonyl)piperidin-4-yl]-4-benzyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 746290
• 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(C(=O)c2cc(ncc2)N)CC1)C)Cc1ccccc1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C21H24N6O2/c1-25-21(29)27(14-15-5-3-2-4-6-15)19(24-25)16-8-11-26(12-9-16)20(28)17-7-10-23-18(22)13-17/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H2,22,23)
• InChIKey: DRMKIZITEIEQCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-aminopyridine-4-carbonyl)piperidin-4-yl]-4-benzyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2-aminopyridine-4-carbonyl)piperidin-4-yl]-4-benzyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(2-aminoisonicotinoyl)piperidin-4-yl]-4-benzyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.605881
• LogD (pH = 7.4): 1.7257379
• Log P: 1.7275206
• 摩尔折射率: 111.0966 cm^3
• 极化性: 41.201664 Å^3
• 极化表面积: 95.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.87
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 4