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

• ChemBase编号: 658392
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(nn(c1=O)Cc1nccc(c1)OC)C1CCNCC1)c1ccccc1
• Canonical SMILES: COc1ccnc(c1)Cn1nc(n(c1=O)c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H23N5O2/c1-27-18-9-12-22-16(13-18)14-24-20(26)25(17-5-3-2-4-6-17)19(23-24)15-7-10-21-11-8-15/h2-6,9,12-13,15,21H,7-8,10-11,14H2,1H3
• InChIKey: NTEUZQANODGWMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxypyridin-2-yl)methyl]-4-phenyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(4-methoxypyridin-2-yl)methyl]-4-phenyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 2-[(4-methoxypyridin-2-yl)methyl]-4-phenyl-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): -1.1814324
• LogD (pH = 7.4): -0.4896124
• Log P: 2.0796313
• 摩尔折射率: 101.5649 cm^3
• 极化性: 39.39502 Å^3
• 极化表面积: 70.06 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: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.29
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5