5-(1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 396870
• 分子式: C17H19ClN6O2
• 平均质量: 374.82476
• 单一同位素质量: 374.12580156
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C17H19ClN6O2/c1-9(2)14-20-16(26-22-14)11-5-4-6-23(11)17(25)13-12(18)15-19-7-10(3)8-24(15)21-13/h7-9,11H,4-6H2,1-3H3
• InChIKey: QWORFPMKFQKSLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-2-yl)-3-isopropyl-1,2,4-oxadiazole
• 别名: 3-chloro-2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-6-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.404771
• LogD (pH = 7.4): 3.4047713
• Log P: 3.4047713
• 摩尔折射率: 107.7872 cm^3
• 极化性: 35.846184 Å^3
• 极化表面积: 89.42 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: 6
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.4
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 3