7-(propan-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 358370
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c12n(c(cc(n1)C(=O)NCc1nn3c(c1)CNCC3)C(C)C)ncn2
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)NCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C16H20N8O/c1-10(2)14-6-13(21-16-19-9-20-24(14)16)15(25)18-7-11-5-12-8-17-3-4-23(12)22-11/h5-6,9-10,17H,3-4,7-8H2,1-2H3,(H,18,25)
• InChIKey: JBZKLZPSJYDSSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.722641
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7945181
• LogD (pH = 7.4): -0.12619455
• Log P: 0.3004059
• 摩尔折射率: 115.5036 cm^3
• 极化性: 34.340183 Å^3
• 极化表面积: 102.03 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: 6
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.04
• 极化表面积: 102.03 Å^2
• 可自由旋转的化学键: 4