4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine

• ChemBase编号: 494001
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC(c2c(c3cc(OC)ccc3)cn[nH]2)CC1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C22H26N4O3/c1-14(2)20-12-19(25-29-20)22(27)26-9-7-15(8-10-26)21-18(13-23-24-21)16-5-4-6-17(11-16)28-3/h4-6,11-15H,7-10H2,1-3H3,(H,23,24)
• InChIKey: ZVCYTKSNKFHHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 1-(5-isopropyl-1,2-oxazole-3-carbonyl)-4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(5-isopropylisoxazol-3-yl)carbonyl]-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.060724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0155993
• LogD (pH = 7.4): 3.0156643
• Log P: 3.0156653
• 摩尔折射率: 112.172 cm^3
• 极化性: 42.944557 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.78
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5