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

• ChemBase编号: 846027
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NC(c1c([nH]nc1C)C)C(=O)O
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C15H15N5O3/c1-7-11(8(2)18-17-7)13(15(22)23)16-14(21)12-9-5-3-4-6-10(9)19-20-12/h3-6,13H,1-2H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23)
• InChIKey: DVYSSKYANHCGEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6622741
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.272005
• LogD (pH = 7.4): -2.5999885
• Log P: 0.21573997
• 摩尔折射率: 83.5473 cm^3
• 极化性: 31.636585 Å^3
• 极化表面积: 123.76 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: 4
• Log P: 1.15
• LOG S: -2.46
• 极化表面积: 123.76 Å^2
• 可自由旋转的化学键: 4