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

• ChemBase编号: 564569
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: c1(c2c(n[nH]1)CCN(C2)C)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1[nH]nc2c1CN(C)CC2
• InChI: InChI=1S/C16H20N6O3/c1-20-4-3-12-11(9-20)14(18-17-12)15(23)21-5-6-22-10(8-21)7-13(19-22)16(24)25-2/h7H,3-6,8-9H2,1-2H3,(H,17,18)
• InChIKey: XAYJUUPQIJOBSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.356701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8982084
• LogD (pH = 7.4): -0.54925746
• Log P: -0.4033313
• 摩尔折射率: 102.847 cm^3
• 极化性: 33.787 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: 0.12
• LOG S: -3.12
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 3