4-phenyl-3-(piperidin-3-yl)-1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 479008
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nn(c1=O)Cc1n(cnc1)C(C)C)C1CNCCC1)c1ccccc1
• Canonical SMILES: O=c1n(nc(n1c1ccccc1)C1CCCNC1)Cc1cncn1C(C)C
• InChI: InChI=1S/C20H26N6O/c1-15(2)24-14-22-12-18(24)13-25-20(27)26(17-8-4-3-5-9-17)19(23-25)16-7-6-10-21-11-16/h3-5,8-9,12,14-16,21H,6-7,10-11,13H2,1-2H3
• InChIKey: NDELYLUDHWSMHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-(piperidin-3-yl)-1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(3-isopropylimidazol-4-yl)methyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[(1-isopropyl-1H-imidazol-5-yl)methyl]-4-phenyl-5-piperidin-3-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): -1.2735008
• LogD (pH = 7.4): 0.41443017
• Log P: 2.3280008
• 摩尔折射率: 104.5232 cm^3
• 极化性: 40.034206 Å^3
• 极化表面积: 65.76 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: 0.21
• LOG S: -3.36
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 5