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

• ChemBase编号: 484197
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C)CCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C19H21N5O2/c1-23-10-8-20-18(23)13-5-4-9-24(12-13)19(26)16-11-15(21-22-16)14-6-2-3-7-17(14)25/h2-3,6-8,10-11,13,25H,4-5,9,12H2,1H3,(H,21,22)
• InChIKey: MLLAXQLTVDVNCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.804678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1962101
• LogD (pH = 7.4): 1.8313744
• Log P: 1.8788141
• 摩尔折射率: 99.1742 cm^3
• 极化性: 38.17897 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: -0.6
• LOG S: -1.98
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 3