2-methyl-5-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 481441
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1Cc2c(noc2CC1)c1ccccc1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c1-13-9-18-21-15(10-19(26)25(18)22-13)11-24-8-7-17-16(12-24)20(23-27-17)14-5-3-2-4-6-14/h2-6,9-10,21H,7-8,11-12H2,1H3
• InChIKey: HGAWUYLRQOHKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-5-({3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-5-[(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)methyl]pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.655479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5599061
• LogD (pH = 7.4): 1.8394234
• Log P: 1.9541284
• 摩尔折射率: 104.6243 cm^3
• 极化性: 39.250095 Å^3
• 极化表面积: 76.19 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: 1.45
• LOG S: -2.06
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 3