2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(isoquinolin-1-ylformamido)acetic acid

• ChemBase编号: 580177
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(C(NC(=O)c2c3c(ccn2)cccc3)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NC(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C17H16N4O3/c1-9-13(10(2)21-20-9)15(17(23)24)19-16(22)14-12-6-4-3-5-11(12)7-8-18-14/h3-8,15H,1-2H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: VCNPILMABZRSMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(isoquinolin-1-ylformamido)acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)(isoquinolin-1-ylformamido)acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl)[(isoquinolin-1-ylcarbonyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.6810217
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.80101013
• LogD (pH = 7.4): -2.138776
• Log P: 0.6551839
• 摩尔折射率: 87.8255 cm^3
• 极化性: 33.90141 Å^3
• 极化表面积: 107.97 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: 3
• Log P: 1.56
• LOG S: -2.9
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 4