2-{5-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 655658
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N2C(c3c(onc3C)C)CCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C19H20N4O3/c1-11-18(12(2)26-22-11)16-7-5-9-23(16)19(25)15-10-14(20-21-15)13-6-3-4-8-17(13)24/h3-4,6,8,10,16,24H,5,7,9H2,1-2H3,(H,20,21)
• InChIKey: UOUZYNVWDFUEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 2-{5-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 2-(5-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.79985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.110184
• LogD (pH = 7.4): 2.093656
• Log P: 2.1104484
• 摩尔折射率: 98.2468 cm^3
• 极化性: 37.275517 Å^3
• 极化表面积: 95.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.49
• 极化表面积: 95.25 Å^2