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

• ChemBase编号: 839250
• 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)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1n1c(n[nH]c1=O)CN1CCN(CC1)C
• InChI: InChI=1S/C16H23N5O2/c1-3-23-14-7-5-4-6-13(14)21-15(17-18-16(21)22)12-20-10-8-19(2)9-11-20/h4-7H,3,8-12H2,1-2H3,(H,18,22)
• InChIKey: NDITWDGJJAWBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethoxyphenyl)-3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2-ethoxyphenyl)-5-[(4-methylpiperazin-1-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(2-ethoxyphenyl)-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: 9.112295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1826817
• LogD (pH = 7.4): 0.5703458
• Log P: 0.98365927
• 摩尔折射率: 88.5308 cm^3
• 极化性: 34.078266 Å^3
• 极化表面积: 60.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.36
• 极化表面积: 66.39 Å^2
• 可自由旋转的化学键: 5