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

• ChemBase编号: 358089
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(C(=O)N2C(CN(CC2)C)CO)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: OCC1CN(C)CCN1C(=O)c1n[nH]c(c1)COc1ccccc1OC
• InChI: InChI=1S/C18H24N4O4/c1-21-7-8-22(14(10-21)11-23)18(24)15-9-13(19-20-15)12-26-17-6-4-3-5-16(17)25-2/h3-6,9,14,23H,7-8,10-12H2,1-2H3,(H,19,20)
• InChIKey: QGOBVXUWDPACFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.074686
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5745439
• LogD (pH = 7.4): 0.44944698
• Log P: 0.5071889
• 摩尔折射率: 97.6743 cm^3
• 极化性: 37.114883 Å^3
• 极化表面积: 90.92 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: 2
• Log P: -1.1
• LOG S: -2.2
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 6