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

• ChemBase编号: 428163
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N2C(c3noc(c3)C(C)C)CCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C19H23N5O2/c1-12(2)18-11-14(22-26-18)17-7-5-9-24(17)19(25)15-10-13(20-21-15)16-6-4-8-23(16)3/h4,6,8,10-12,17H,5,7,9H2,1-3H3,(H,20,21)
• InChIKey: APYNNJNGBGLCOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-5-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 5-isopropyl-3-{1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-2-yl}-1,2-oxazole
• 别名: 5-isopropyl-3-(1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-2-pyrrolidinyl)isoxazole

理论计算性质

JChem

• Acid pKa: 9.337661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.627288
• LogD (pH = 7.4): 2.622499
• Log P: 2.627361
• 摩尔折射率: 99.7559 cm^3
• 极化性: 38.047302 Å^3
• 极化表面积: 79.95 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: 1
• Log P: 0.59
• LOG S: -2.28
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 4