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

• ChemBase编号: 692819
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1nccc(c1)OC)Cc1ccccc1
• Canonical SMILES: COc1ccnc(c1)Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H25N5O2/c1-28-19-9-12-23-18(13-19)15-26-21(27)25(14-16-5-3-2-4-6-16)20(24-26)17-7-10-22-11-8-17/h2-6,9,12-13,17,22H,7-8,10-11,14-15H2,1H3
• InChIKey: QPXJYVPSNZBBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[(4-methoxypyridin-2-yl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-[(4-methoxypyridin-2-yl)methyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-[(4-methoxypyridin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.114919
• LogD (pH = 7.4): -0.4231108
• Log P: 2.146146
• 摩尔折射率: 106.3999 cm^3
• 极化性: 41.249615 Å^3
• 极化表面积: 70.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.41
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6