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

• ChemBase编号: 474587
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(C(=O)N2CCN(Cc3cc(Cn4nccc4)ccc3)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H21N7O/c26-18(17-19-14-20-22-17)24-9-7-23(8-10-24)12-15-3-1-4-16(11-15)13-25-6-2-5-21-25/h1-6,11,14H,7-10,12-13H2,(H,19,20,22)
• InChIKey: GWDNYCVIGOJVHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.234706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11638392
• LogD (pH = 7.4): 1.0636579
• Log P: 1.0277256
• 摩尔折射率: 111.6309 cm^3
• 极化性: 36.87454 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.58
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5