2-({2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 863192
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: n12c(cc(n1)C)CN(Cc1c(C(=O)O)cccn1)CC2
• Canonical SMILES: Cc1nn2c(c1)CN(CC2)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C14H16N4O2/c1-10-7-11-8-17(5-6-18(11)16-10)9-13-12(14(19)20)3-2-4-15-13/h2-4,7H,5-6,8-9H2,1H3,(H,19,20)
• InChIKey: QAVVROAXEOMEBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)pyridine-3-carboxylic acid
• 别名: 2-[(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)methyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6451364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0622613
• LogD (pH = 7.4): -2.7115226
• Log P: -2.0515435
• 摩尔折射率: 85.1938 cm^3
• 极化性: 28.020979 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.73
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3