{1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 544500
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C20H22FN5O2/c1-25-11-8-22-19(25)18(27)13-6-9-26(10-7-13)20(28)17-12-16(23-24-17)14-4-2-3-5-15(14)21/h2-5,8,11-13,18,27H,6-7,9-10H2,1H3,(H,23,24)
• InChIKey: GIPAEWFEWDCETM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.047841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2016454
• LogD (pH = 7.4): 1.5472058
• Log P: 1.5646632
• 摩尔折射率: 103.554 cm^3
• 极化性: 39.71173 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: 0.52
• LOG S: -2.44
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4