1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 853681
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(C(=O)N2CCN(Cc3c(n4nccc4)cc(cc3C)C)CC2)nc[nH]n1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCN(CC1)C(=O)c1nc[nH]n1
• InChI: InChI=1S/C19H23N7O/c1-14-10-15(2)16(17(11-14)26-5-3-4-22-26)12-24-6-8-25(9-7-24)19(27)18-20-13-21-23-18/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,20,21,23)
• InChIKey: IDJCIPIACCGBDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.249322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6259914
• LogD (pH = 7.4): 1.9075366
• Log P: 1.8662368
• 摩尔折射率: 106.559 cm^3
• 极化性: 39.306484 Å^3
• 极化表面积: 82.94 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: 0.68
• LOG S: -2.44
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4