2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(5-fluoro-1,3-dimethyl-1H-indol-2-yl)formamido]acetic acid

• ChemBase编号: 324734
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)NC(c1c([nH]nc1C)C)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H19FN4O3/c1-8-12-7-11(19)5-6-13(12)23(4)16(8)17(24)20-15(18(25)26)14-9(2)21-22-10(14)3/h5-7,15H,1-4H3,(H,20,24)(H,21,22)(H,25,26)
• InChIKey: PGIHWRJMPHTUAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(5-fluoro-1,3-dimethyl-1H-indol-2-yl)formamido]acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)[(5-fluoro-1,3-dimethylindol-2-yl)formamido]acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl){[(5-fluoro-1,3-dimethyl-1H-indol-2-yl)carbonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.844047
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.19111867
• LogD (pH = 7.4): -1.3110982
• Log P: 1.4723042
• 摩尔折射率: 95.0225 cm^3
• 极化性: 35.723827 Å^3
• 极化表面积: 100.01 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: 4
• 质子供体: 3
• Log P: 2.23
• LOG S: -3.72
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4