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

• ChemBase编号: 746374
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H21N5O2/c1-23-11-8-20-18(23)13-6-9-24(10-7-13)19(26)16-12-15(21-22-16)14-4-2-3-5-17(14)25/h2-5,8,11-13,25H,6-7,9-10H2,1H3,(H,21,22)
• InChIKey: CLAUYAZFOPMOLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.805009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0267946
• LogD (pH = 7.4): 1.6736276
• Log P: 1.7229067
• 摩尔折射率: 99.3282 cm^3
• 极化性: 38.17906 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.65
• LOG S: -1.94
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 3