4-({5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

• ChemBase编号: 721860
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C19H23N5O2/c1-24-8-6-13(7-9-24)10-17-21-19(26-23-17)16-12-20-22-18(16)14-4-3-5-15(11-14)25-2/h3-5,11-13H,6-10H2,1-2H3,(H,20,22)
• InChIKey: HWYXNHSDWOCQNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.69729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.04361695
• LogD (pH = 7.4): 1.6622456
• Log P: 2.8046918
• 摩尔折射率: 111.6163 cm^3
• 极化性: 39.618885 Å^3
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.09
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 5