2-{4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 323989
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H22N6O3/c1-28-16-4-2-5-17(13-16)29-14-15-12-18(24-23-15)19(27)25-8-10-26(11-9-25)20-21-6-3-7-22-20/h2-7,12-13H,8-11,14H2,1H3,(H,23,24)
• InChIKey: FOMPOYCYKHPWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl}pyrimidine
• 别名: 2-[4-({5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-1-piperazinyl]pyrimidine

理论计算性质

JChem

• Acid pKa: 10.081395
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7817879
• LogD (pH = 7.4): 1.7830116
• Log P: 1.7839197
• 摩尔折射率: 108.8206 cm^3
• 极化性: 40.231876 Å^3
• 极化表面积: 96.47 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: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -4.5
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 5