4-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-methyl-2-phenylpiperazine

• ChemBase编号: 862190
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N2CC(N(CC2)C)c2ccccc2)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-25-11-12-26(15-21(25)16-7-4-3-5-8-16)22(27)20-14-19(23-24-20)17-9-6-10-18(13-17)28-2/h3-10,13-14,21H,11-12,15H2,1-2H3,(H,23,24)
• InChIKey: XPWUXTXCUOQBMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.330429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6468668
• LogD (pH = 7.4): 2.8918905
• Log P: 3.0021875
• 摩尔折射率: 110.055 cm^3
• 极化性: 43.055515 Å^3
• 极化表面积: 61.46 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: 1.58
• LOG S: -3.29
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4