4-(4-ethyl-1H-pyrazol-5-yl)-1-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 710919
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)CC)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC(CC1)c1[nH]ncc1CC
• InChI: InChI=1S/C22H27N5O/c1-3-15-5-7-17(8-6-15)19-13-20(25-24-19)22(28)27-11-9-18(10-12-27)21-16(4-2)14-23-26-21/h5-8,13-14,18H,3-4,9-12H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: LPPJFMSWLSECIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.40824
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8616893
• LogD (pH = 7.4): 3.8577614
• Log P: 3.8618999
• 摩尔折射率: 112.9708 cm^3
• 极化性: 43.020885 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 2.87
• LOG S: -4.4
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5