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

• ChemBase编号: 497575
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C16H18N6O2/c1-10-15(20-24-19-10)14-6-4-8-22(14)16(23)12-9-11(17-18-12)13-5-3-7-21(13)2/h3,5,7,9,14H,4,6,8H2,1-2H3,(H,17,18)
• InChIKey: KUZBKNPYYMNVDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.337602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89590245
• LogD (pH = 7.4): 0.89111173
• Log P: 0.8959746
• 摩尔折射率: 89.1307 cm^3
• 极化性: 33.520046 Å^3
• 极化表面积: 92.84 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: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.36
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 3