N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 349703
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C15H23N7O/c1-10(2)6-12(14-17-9-18-21(14)3)19-15(23)13-7-11-8-16-4-5-22(11)20-13/h7,9-10,12,16H,4-6,8H2,1-3H3,(H,19,23)
• InChIKey: WGOJTUKWBGAAIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.2
• LOG S: -3.0
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.1791424
• LogD (pH = 7.4): 0.31242734
• Log P: 0.52995193
• 摩尔折射率: 109.9056 cm^3
• 极化性: 32.74528 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.144367
• 质子受体: 5
• 质子供体: 2