4-[(4-methoxyphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 705327
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1(c(n[nH]c1=O)CN1CCN(CC1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(n[nH]c1=O)CN1CCN(CC1)C
• InChI: InChI=1S/C16H23N5O2/c1-19-7-9-20(10-8-19)12-15-17-18-16(22)21(15)11-13-3-5-14(23-2)6-4-13/h3-6H,7-12H2,1-2H3,(H,18,22)
• InChIKey: KLFCHMCQXCVQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(4-methoxybenzyl)-5-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.958763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4754175
• LogD (pH = 7.4): 0.28490987
• Log P: 0.8873221
• 摩尔折射率: 88.6172 cm^3
• 极化性: 34.090733 Å^3
• 极化表面积: 60.41 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: 1.66
• LOG S: -2.93
• 极化表面积: 66.39 Å^2
• 可自由旋转的化学键: 5