3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl}benzamide

• ChemBase编号: 408823
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(c2n(nc1)CCCN2)NC(=O)c1cc(CN(Cc2nc(on2)C)C)ccc1
• Canonical SMILES: CN(Cc1noc(n1)C)Cc1cccc(c1)C(=O)Nc1cnn2c1NCCC2
• InChI: InChI=1S/C19H23N7O2/c1-13-22-17(24-28-13)12-25(2)11-14-5-3-6-15(9-14)19(27)23-16-10-21-26-8-4-7-20-18(16)26/h3,5-6,9-10,20H,4,7-8,11-12H2,1-2H3,(H,23,27)
• InChIKey: HAIATOMUSPNLAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl}benzamide
• IUPAC传统名: 3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl}benzamide
• 别名: 3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.336048
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8010761
• LogD (pH = 7.4): 0.9609628
• Log P: 0.96343166
• 摩尔折射率: 120.5612 cm^3
• 极化性: 39.14693 Å^3
• 极化表面积: 101.11 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.33
• 极化表面积: 101.11 Å^2