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

• ChemBase编号: 385093
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1ncccc1C)Cc1ccccc1
• Canonical SMILES: Cc1cccnc1Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H25N5O/c1-16-6-5-11-23-19(16)15-26-21(27)25(14-17-7-3-2-4-8-17)20(24-26)18-9-12-22-13-10-18/h2-8,11,18,22H,9-10,12-15H2,1H3
• InChIKey: UHYRDWNEHYOTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[(3-methylpyridin-2-yl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-[(3-methylpyridin-2-yl)methyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-[(3-methylpyridin-2-yl)methyl]-5-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: 1
• LogD (pH = 5.5): -0.41024223
• LogD (pH = 7.4): 0.24842826
• Log P: 2.8172388
• 摩尔折射率: 104.9779 cm^3
• 极化性: 40.49856 Å^3
• 极化表面积: 60.83 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: 0.71
• LOG S: -1.16
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5