4-(5-methyl-1H-indazole-3-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 636593
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C14H16N4O3/c1-8-2-3-10-9(6-8)12(17-16-10)13(19)18-5-4-15-11(7-18)14(20)21/h2-3,6,11,15H,4-5,7H2,1H3,(H,16,17)(H,20,21)
• InChIKey: RVJCZZVQFGQHIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1H-indazole-3-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(5-methyl-1H-indazole-3-carbonyl)piperazine-2-carboxylic acid
• 别名: 4-[(5-methyl-1H-indazol-3-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3444369
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8157501
• LogD (pH = 7.4): -1.9344225
• Log P: -1.8145782
• 摩尔折射率: 76.1994 cm^3
• 极化性: 29.783314 Å^3
• 极化表面积: 98.32 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: 5
• 质子供体: 3
• Log P: -0.57
• LOG S: -4.2
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 2