1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 483233
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C)CCC2)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C20H23N5O2/c1-24-11-9-21-19(24)15-4-3-10-25(13-15)20(26)18-12-17(22-23-18)14-5-7-16(27-2)8-6-14/h5-9,11-12,15H,3-4,10,13H2,1-2H3,(H,22,23)
• InChIKey: ONMTZGKZQLYTPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.430711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3422551
• LogD (pH = 7.4): 1.9899918
• Log P: 2.0247083
• 摩尔折射率: 103.6565 cm^3
• 极化性: 40.084778 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.39
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4