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

• ChemBase编号: 465967
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(C(=O)N2C(c3c(onc3C)C)CCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C19H19FN4O2/c1-11-17(12(2)26-23-11)16-7-4-8-24(16)19(25)15-10-21-22-18(15)13-5-3-6-14(20)9-13/h3,5-6,9-10,16H,4,7-8H2,1-2H3,(H,21,22)
• InChIKey: ZUZHVBFLBPDBMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.50691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6366472
• LogD (pH = 7.4): 2.6363766
• Log P: 2.6367145
• 摩尔折射率: 96.6048 cm^3
• 极化性: 36.33831 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 1.37
• LOG S: -2.95
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3