methyl 5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 614395
• 分子式: C17H19N7O3
• 平均质量: 369.37786
• 单一同位素质量: 369.1549375
• SMILES: c1(c2cc(n[nH]2)C(=O)N2Cc3n(nc(c3)C(=O)OC)CC2)c(n(nc1)C)C
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1n[nH]c(c1)c1cnn(c1C)C
• InChI: InChI=1S/C17H19N7O3/c1-10-12(8-18-22(10)2)13-7-14(20-19-13)16(25)23-4-5-24-11(9-23)6-15(21-24)17(26)27-3/h6-8H,4-5,9H2,1-3H3,(H,19,20)
• InChIKey: PRCYAFFVDPRDGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[5-(1,5-dimethylpyrazol-4-yl)-1H-pyrazole-3-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(1',5'-dimethyl-1'H,2H-3,4'-bipyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.697768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24590139
• LogD (pH = 7.4): 0.24392658
• Log P: 0.24605706
• 摩尔折射率: 120.3898 cm^3
• 极化性: 36.950184 Å^3
• 极化表面积: 110.93 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: 1
• Log P: 0.48
• LOG S: -2.3
• 极化表面积: 110.93 Å^2
• 可自由旋转的化学键: 4