4-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-propylpyridine

• ChemBase编号: 419161
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)c2cc(ncc2)CCC)CCC1
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-2-7-20-14-18(11-12-24-20)23(28)27-13-6-10-19(16-27)22-21(15-25-26-22)17-8-4-3-5-9-17/h3-5,8-9,11-12,14-15,19H,2,6-7,10,13,16H2,1H3,(H,25,26)
• InChIKey: CAOIMRQJKWJVBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-propylpyridine
• IUPAC传统名: 4-[3-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2-propylpyridine
• 别名: 4-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-propylpyridine

理论计算性质

JChem

• Acid pKa: 14.236489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.426851
• LogD (pH = 7.4): 3.4361236
• Log P: 3.436243
• 摩尔折射率: 112.0572 cm^3
• 极化性: 43.56522 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.76
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5