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

• ChemBase编号: 438181
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1cc2n(n1)CCN(C2)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C17H23N5O3/c1-11(2)7-12-8-15(20(3)18-12)16(23)21-5-6-22-13(10-21)9-14(19-22)17(24)25-4/h8-9,11H,5-7,10H2,1-4H3
• InChIKey: WJAANYHUYYMGBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.272646
• LogD (pH = 7.4): 1.2727288
• Log P: 1.2727299
• 摩尔折射率: 115.1565 cm^3
• 极化性: 34.72584 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 5