5-[(5-chloro-2-methylphenyl)carbamoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 739484
• 分子式: C15H15ClN4O3
• 平均质量: 334.7576
• 单一同位素质量: 334.08326804
• SMILES: c1(nn2c(c1)CN(C(=O)Nc1cc(ccc1C)Cl)CC2)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)N1CCn2c(C1)cc(n2)C(=O)O)C
• InChI: InChI=1S/C15H15ClN4O3/c1-9-2-3-10(16)6-12(9)17-15(23)19-4-5-20-11(8-19)7-13(18-20)14(21)22/h2-3,6-7H,4-5,8H2,1H3,(H,17,23)(H,21,22)
• InChIKey: JKFBKYBIEXOVTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-chloro-2-methylphenyl)carbamoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-[(5-chloro-2-methylphenyl)carbamoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-{[(5-chloro-2-methylphenyl)amino]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1650527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07573804
• LogD (pH = 7.4): -1.0650384
• Log P: 2.3864715
• 摩尔折射率: 97.5458 cm^3
• 极化性: 31.786732 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.13
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2