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

• ChemBase编号: 518433
• 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(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1c(n[nH]c1=O)CN1CCN(CC1)C
• InChI: InChI=1S/C16H23N5O2/c1-12-10-13(23-3)4-5-14(12)21-15(17-18-16(21)22)11-20-8-6-19(2)7-9-20/h4-5,10H,6-9,11H2,1-3H3,(H,18,22)
• InChIKey: JCMACMTUDQCHOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxy-2-methylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(4-methoxy-2-methylphenyl)-5-[(4-methylpiperazin-1-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(4-methoxy-2-methylphenyl)-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: 9.118622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0267801
• LogD (pH = 7.4): 0.7264631
• Log P: 1.1428528
• 摩尔折射率: 88.8234 cm^3
• 极化性: 34.000896 Å^3
• 极化表面积: 60.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.34
• 极化表面积: 66.39 Å^2
• 可自由旋转的化学键: 4