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

• ChemBase编号: 625487
• 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)CC)C(=O)N1Cc2n(nc(c2)C(=O)O)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCn2c(C1)cc(n2)C(=O)O)CC(C)C
• InChI: InChI=1S/C17H23N5O3/c1-4-21-15(8-12(18-21)7-11(2)3)16(23)20-5-6-22-13(10-20)9-14(19-22)17(24)25/h8-9,11H,4-7,10H2,1-3H3,(H,24,25)
• InChIKey: CYLCHYQCBSHETI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1816585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8271638
• LogD (pH = 7.4): -1.9678657
• Log P: 1.2577254
• 摩尔折射率: 115.136 cm^3
• 极化性: 34.482883 Å^3
• 极化表面积: 93.25 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: 1
• Log P: 2.16
• LOG S: -3.56
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5