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

• ChemBase编号: 735796
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2ncccc2C)CC1)C)Cc1ccccc1
• Canonical SMILES: Cc1cccnc1C(=O)N1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C22H25N5O2/c1-16-7-6-12-23-19(16)21(28)26-13-10-18(11-14-26)20-24-25(2)22(29)27(20)15-17-8-4-3-5-9-17/h3-9,12,18H,10-11,13-15H2,1-2H3
• InChIKey: MKQZBWYNHSZVIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.861209
• LogD (pH = 7.4): 2.8612602
• Log P: 2.8612607
• 摩尔折射率: 110.7519 cm^3
• 极化性: 41.821293 Å^3
• 极化表面积: 69.11 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: 0
• Log P: 0.05
• LOG S: -3.41
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4