4-benzyl-1-methyl-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 614928
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2nc(ccc2)C)CC1)C)Cc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C22H27N5O/c1-17-7-6-10-20(23-17)16-26-13-11-19(12-14-26)21-24-25(2)22(28)27(21)15-18-8-4-3-5-9-18/h3-10,19H,11-16H2,1-2H3
• InChIKey: WEFBWUYRYUJCTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-methyl-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-methyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-methyl-5-{1-[(6-methylpyridin-2-yl)methyl]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): 0.56716573
• LogD (pH = 7.4): 2.291306
• Log P: 2.8182354
• 摩尔折射率: 109.8229 cm^3
• 极化性: 42.341614 Å^3
• 极化表面积: 52.04 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: 0
• Log P: 0.75
• LOG S: -1.29
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5