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

• ChemBase编号: 355715
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(C(=O)N2C(c3c(onc3C)C)CCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: Cc1onc(c1C1CCCN1C(=O)c1[nH]nc(c1)c1cccn1C)C
• InChI: InChI=1S/C18H21N5O2/c1-11-17(12(2)25-21-11)16-7-5-9-23(16)18(24)14-10-13(19-20-14)15-6-4-8-22(15)3/h4,6,8,10,16H,5,7,9H2,1-3H3,(H,19,20)
• InChIKey: NJAHNRBXDFEOIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.339062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6374626
• LogD (pH = 7.4): 1.6327277
• Log P: 1.6375749
• 摩尔折射率: 95.7989 cm^3
• 极化性: 36.12948 Å^3
• 极化表面积: 79.95 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: 1.98
• LOG S: -3.37
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 3