5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 450841
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nn2c(c1)CN(Cc1cc(n3nc(cc3C)C)ccc1)CC2)C(=O)O
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C19H21N5O2/c1-13-8-14(2)24(20-13)16-5-3-4-15(9-16)11-22-6-7-23-17(12-22)10-18(21-23)19(25)26/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,25,26)
• InChIKey: CHCUYFVCYMVITA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• LogD (pH = 7.4): -0.85356754
• Log P: -0.43108833
• 摩尔折射率: 111.0123 cm^3
• 极化性: 37.74855 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
• Acid pKa: 3.3588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43389326

Provided by Chembridge

• Log P: 2.75
• LOG S: -4.11
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1