5-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 488416
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nn2c(c1)CN(Cc1c(n3nccc3)cc(cc1C)C)CC2)C(=O)O
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C19H21N5O2/c1-13-8-14(2)16(18(9-13)24-5-3-4-20-24)12-22-6-7-23-15(11-22)10-17(21-23)19(25)26/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,25,26)
• InChIKey: RLERJEPHSIHLJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.151046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2725043
• LogD (pH = 7.4): -0.21537198
• Log P: 0.28154072
• 摩尔折射率: 111.3535 cm^3
• 极化性: 37.753532 Å^3
• 极化表面积: 76.18 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: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.46
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4