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

• ChemBase编号: 411472
• 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(n[nH]c3)c3cc(c(cc3)C)C)CC2)nc[nH]n1
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C19H23N7O/c1-13-3-4-15(9-14(13)2)17-16(10-21-23-17)11-25-5-7-26(8-6-25)19(27)18-20-12-22-24-18/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,21,23)(H,20,22,24)
• InChIKey: XXZCUNQPSURYAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.3548294
• LogD (pH = 7.4): 2.340039
• Log P: 2.297531
• 摩尔折射率: 106.6489 cm^3
• 极化性: 39.97821 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.235684
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 0.79
• LOG S: -2.54
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5