2-(5-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol

• ChemBase编号: 856349
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N1CCC(c2nc(no2)C(C)C)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C20H23N5O3/c1-12(2)18-21-19(28-24-18)13-7-9-25(10-8-13)20(27)16-11-15(22-23-16)14-5-3-4-6-17(14)26/h3-6,11-13,26H,7-10H2,1-2H3,(H,22,23)
• InChIKey: LLHRNEHBFUNVCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC传统名: 2-{5-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 2-(5-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.803903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.113325
• LogD (pH = 7.4): 3.0969121
• Log P: 3.1135473
• 摩尔折射率: 105.9186 cm^3
• 极化性: 40.171677 Å^3
• 极化表面积: 108.14 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: 6
• 质子供体: 2
• Log P: 0.13
• LOG S: -2.82
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 4