4-benzyl-3-(piperidin-4-yl)-1-(pyridin-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 354755
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1ncccc1)Cc1ccccc1
• Canonical SMILES: O=c1n(Cc2ccccn2)nc(n1Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H23N5O/c26-20-24(14-16-6-2-1-3-7-16)19(17-9-12-21-13-10-17)23-25(20)15-18-8-4-5-11-22-18/h1-8,11,17,21H,9-10,12-15H2
• InChIKey: ZYUJEPXBHYQNME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-(piperidin-4-yl)-1-(pyridin-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-(piperidin-4-yl)-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-(4-piperidinyl)-2-(2-pyridinylmethyl)-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): -0.91990614
• LogD (pH = 7.4): -0.26494542
• Log P: 2.3038173
• 摩尔折射率: 99.9367 cm^3
• 极化性: 38.732964 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: 0.25
• LOG S: -1.97
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5