1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 679878
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c27-21(20-13-18(23-24-20)16-28-19-6-2-1-3-7-19)26-11-9-25(10-12-26)15-17-5-4-8-22-14-17/h1-8,13-14H,9-12,15-16H2,(H,23,24)
• InChIKey: AZPWVBLJDXFGDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• Acid pKa: 10.08147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1062222
• LogD (pH = 7.4): 1.7799516
• Log P: 1.8019958
• 摩尔折射率: 107.7043 cm^3
• 极化性: 40.78659 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.09
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6