2-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-5-methylpyrazine

• ChemBase编号: 452170
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2ncc(nc2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C21H23N5O2/c1-14-11-23-19(13-22-14)21(27)26-8-6-15(7-9-26)20-18(12-24-25-20)16-4-3-5-17(10-16)28-2/h3-5,10-13,15H,6-9H2,1-2H3,(H,24,25)
• InChIKey: RXWPGOLBZLKDSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-5-methylpyrazine
• IUPAC传统名: 2-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-5-methylpyrazine
• 别名: 2-({4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-5-methylpyrazine

理论计算性质

JChem

• Acid pKa: 14.060724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2600212
• LogD (pH = 7.4): 1.2600876
• Log P: 1.2600886
• 摩尔折射率: 106.8624 cm^3
• 极化性: 41.48582 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.4
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4