2-methyl-4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1H-imidazole

• ChemBase编号: 778993
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(nn2c(c1)CN(C(=O)c1nc([nH]c1)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1c[nH]c(n1)C)N1CCCC1
• InChI: InChI=1S/C16H20N6O2/c1-11-17-9-14(18-11)16(24)21-6-7-22-12(10-21)8-13(19-22)15(23)20-4-2-3-5-20/h8-9H,2-7,10H2,1H3,(H,17,18)
• InChIKey: OHCYFTMELUMZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1H-imidazole
• IUPAC传统名: 2-methyl-4-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1H-imidazole
• 别名: 5-[(2-methyl-1H-imidazol-4-yl)carbonyl]-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 11.409841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37451613
• LogD (pH = 7.4): -0.34825453
• Log P: -0.34786716
• 摩尔折射率: 99.4186 cm^3
• 极化性: 32.508373 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.28
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2