N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase编号: 534838
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)NCc1cnn2c1nccc2
• InChI: InChI=1S/C15H17N7O/c23-15(14-20-19-12-5-2-1-3-7-21(12)14)17-9-11-10-18-22-8-4-6-16-13(11)22/h4,6,8,10H,1-3,5,7,9H2,(H,17,23)
• InChIKey: NOIBTIIJNWUIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.594503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21317622
• LogD (pH = 7.4): 0.2132628
• Log P: 0.21326639
• 摩尔折射率: 96.4442 cm^3
• 极化性: 30.983515 Å^3
• 极化表面积: 90.0 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: -0.05
• LOG S: -2.74
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 3