1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-(3-methylpyridin-4-yl)piperazine

• ChemBase编号: 529760
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H23N5O2/c1-15-14-22-7-6-20(15)25-8-10-26(11-9-25)21(27)19-13-18(23-24-19)16-4-3-5-17(12-16)28-2/h3-7,12-14H,8-11H2,1-2H3,(H,23,24)
• InChIKey: IYYWAVNDOKQMFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.546308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.420293
• LogD (pH = 7.4): 1.477029
• Log P: 1.9240402
• 摩尔折射率: 109.155 cm^3
• 极化性: 41.675385 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: 0.68
• LOG S: -2.53
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4