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

• ChemBase编号: 605789
• 分子式: C24H25N7O2
• 平均质量: 443.501
• 单一同位素质量: 443.20697308
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)Oc1ccccc1)CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C24H25N7O2/c1-29-15-19(16-30-11-13-31(14-12-30)24(32)23-25-17-26-27-23)22(28-29)18-7-9-21(10-8-18)33-20-5-3-2-4-6-20/h2-10,15,17H,11-14,16H2,1H3,(H,25,26,27)
• InChIKey: KZPMSLWUXSIPLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.234352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9071403
• LogD (pH = 7.4): 2.8395107
• Log P: 2.8060167
• 摩尔折射率: 138.0233 cm^3
• 极化性: 48.538147 Å^3
• 极化表面积: 92.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.35
• 极化表面积: 92.17 Å^2
• 可自由旋转的化学键: 6