3-methyl-4-(1-{pyrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-2-yl)-1,2,5-oxadiazole

• ChemBase编号: 658075
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1C(c2nonc2C)CCC1
• Canonical SMILES: O=C(c1cccc2n1ncc2)N1CCCC1c1nonc1C
• InChI: InChI=1S/C15H15N5O2/c1-10-14(18-22-17-10)12-6-3-9-19(12)15(21)13-5-2-4-11-7-8-16-20(11)13/h2,4-5,7-8,12H,3,6,9H2,1H3
• InChIKey: NFYHAOSLWRRLTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(1-{pyrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• IUPAC传统名: 3-methyl-4-(1-{pyrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• 别名: 7-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]carbonyl}pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86503637
• LogD (pH = 7.4): 0.8650901
• Log P: 0.8650907
• 摩尔折射率: 91.066 cm^3
• 极化性: 29.933336 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -2.58
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 2