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

• ChemBase编号: 493780
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2nc(n[nH]2)N)CC1)C)Cc1ccccc1
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)N1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C18H22N8O2/c1-24-18(28)26(11-12-5-3-2-4-6-12)15(23-24)13-7-9-25(10-8-13)16(27)14-20-17(19)22-21-14/h2-6,13H,7-11H2,1H3,(H3,19,20,21,22)
• InChIKey: OISAFXGVEXGHTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8525414
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0228497
• LogD (pH = 7.4): 0.8972447
• Log P: 1.0247307
• 摩尔折射率: 105.2247 cm^3
• 极化性: 38.09602 Å^3
• 极化表面积: 123.81 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: 5
• 质子供体: 2
• Log P: -1.79
• LOG S: -1.77
• 极化表面积: 127.72 Å^2
• 可自由旋转的化学键: 4