1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 529748
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C21H23N5O2/c1-15-5-4-8-22-20(15)25-9-11-26(12-10-25)21(27)18-14-23-24-19(18)16-6-3-7-17(13-16)28-2/h3-8,13-14H,9-12H2,1-2H3,(H,23,24)
• InChIKey: WWYGEVRXOVWIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• Acid pKa: 10.609194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9200972
• LogD (pH = 7.4): 2.9639394
• Log P: 3.079273
• 摩尔折射率: 109.591 cm^3
• 极化性: 41.679462 Å^3
• 极化表面积: 74.35 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.87
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4