2-methyl-5-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 761210
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C(c2nc(no2)c2ncccc2)CCC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H19N7O2/c1-12-9-16-21-13(10-17(27)26(16)23-12)11-25-8-4-6-15(25)19-22-18(24-28-19)14-5-2-3-7-20-14/h2-3,5,7,9-10,15,21H,4,6,8,11H2,1H3
• InChIKey: PZACOZOVNFKYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-5-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-5-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}methyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.654956
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.178578
• LogD (pH = 7.4): 2.1255925
• Log P: 2.1717443
• 摩尔折射率: 115.2322 cm^3
• 极化性: 38.770332 Å^3
• 极化表面积: 101.97 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: 7
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.77
• 极化表面积: 105.21 Å^2
• 可自由旋转的化学键: 4