2-(5-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol

• ChemBase编号: 848072
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H23N5O2/c1-14-21-8-11-25(14)13-15-6-9-24(10-7-15)20(27)18-12-17(22-23-18)16-4-2-3-5-19(16)26/h2-5,8,11-12,15,26H,6-7,9-10,13H2,1H3,(H,22,23)
• InChIKey: IMFUSNOJLMJYJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.815115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7108066
• LogD (pH = 7.4): 1.4627174
• Log P: 1.5807381
• 摩尔折射率: 103.871 cm^3
• 极化性: 39.944267 Å^3
• 极化表面积: 87.04 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: 2
• Log P: -0.38
• LOG S: -2.27
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4