5-[(1-methyl-1H-indol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 354179
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(nn2c(c1)CN(Cc1n(c3c(c1)cccc3)C)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C17H18N4O2/c1-19-13(8-12-4-2-3-5-16(12)19)10-20-6-7-21-14(11-20)9-15(18-21)17(22)23/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,23)
• InChIKey: AWIKQXYGAIQKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-methyl-1H-indol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-[(1-methylindol-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-[(1-methyl-1H-indol-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1341264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5808446
• LogD (pH = 7.4): -1.1532009
• Log P: -0.5646604
• 摩尔折射率: 98.7701 cm^3
• 极化性: 34.106297 Å^3
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.7
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 3