methyl 5-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate

• ChemBase编号: 782680
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N1C(Cc2c(C1)[nH]cn2)C(=O)OC
• Canonical SMILES: COC(=O)C1Cc2nc[nH]c2CN1C(=O)c1nn2c(c1)CN(CC2)C
• InChI: InChI=1S/C16H20N6O3/c1-20-3-4-22-10(7-20)5-12(19-22)15(23)21-8-13-11(17-9-18-13)6-14(21)16(24)25-2/h5,9,14H,3-4,6-8H2,1-2H3,(H,17,18)
• InChIKey: NVGSXCYDULBNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• IUPAC传统名: methyl 5-{5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• 别名: methyl 5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)carbonyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate

理论计算性质

JChem

• Acid pKa: 12.296893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8895015
• LogD (pH = 7.4): -0.82779616
• Log P: -0.79362863
• 摩尔折射率: 100.6881 cm^3
• 极化性: 33.807636 Å^3
• 极化表面积: 96.35 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: 6
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.18
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 3