5-{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}-3-methyl-1,2-oxazole

• ChemBase编号: 720793
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N2C(c3onc(c3)C)CCC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC1c1onc(c1)C
• InChI: InChI=1S/C19H20N4O3/c1-12-9-17(26-22-12)16-7-4-8-23(16)19(24)15-11-20-21-18(15)13-5-3-6-14(10-13)25-2/h3,5-6,9-11,16H,4,7-8H2,1-2H3,(H,20,21)
• InChIKey: ANLBMNCPEYDZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}-3-methyl-1,2-oxazole
• IUPAC传统名: 5-{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}-3-methyl-1,2-oxazole
• 别名: 5-(1-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}pyrrolidin-2-yl)-3-methylisoxazole

理论计算性质

JChem

• Acid pKa: 10.562297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0567496
• LogD (pH = 7.4): 2.056484
• Log P: 2.056781
• 摩尔折射率: 97.5794 cm^3
• 极化性: 37.41948 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.87
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4