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

• ChemBase编号: 623132
• 分子式: C15H20ClN5O
• 平均质量: 321.8052
• 单一同位素质量: 321.13563797
• SMILES: n1(c(n[nH]c1=O)CN1CCN(CC1)C)Cc1ccc(Cl)cc1
• Canonical SMILES: CN1CCN(CC1)Cc1n[nH]c(=O)n1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C15H20ClN5O/c1-19-6-8-20(9-7-19)11-14-17-18-15(22)21(14)10-12-2-4-13(16)5-3-12/h2-5H,6-11H2,1H3,(H,18,22)
• InChIKey: CKXSVDPKSFFRBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chlorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[(4-chlorophenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(4-chlorobenzyl)-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: 9.958761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7135628
• LogD (pH = 7.4): 1.0467464
• Log P: 1.6490517
• 摩尔折射率: 86.9588 cm^3
• 极化性: 33.447014 Å^3
• 极化表面积: 51.18 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.74
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 4