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

• ChemBase编号: 367827
• 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(ccn1)C(C)C)C1CCNCC1)c1ccccc1
• Canonical SMILES: O=c1n(nc(n1c1ccccc1)C1CCNCC1)Cc1nccn1C(C)C
• InChI: InChI=1S/C20H26N6O/c1-15(2)24-13-12-22-18(24)14-25-20(27)26(17-6-4-3-5-7-17)19(23-25)16-8-10-21-11-9-16/h3-7,12-13,15-16,21H,8-11,14H2,1-2H3
• InChIKey: XJORPWLUDSIYRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-(piperidin-4-yl)-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(1-isopropylimidazol-2-yl)methyl]-4-phenyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 2-[(1-isopropyl-1H-imidazol-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8361087
• LogD (pH = 7.4): -0.36478603
• Log P: 2.3252587
• 摩尔折射率: 104.1267 cm^3
• 极化性: 40.035126 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: 0.61
• LOG S: -2.39
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 5