2-{4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamido]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid

• ChemBase编号: 706896
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: n1(nc(c(c1C)NC(=O)c1ccc(C#CC(O)(C)C)cc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)c1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C19H21N3O4/c1-12-17(13(2)22(21-12)11-16(23)24)20-18(25)15-7-5-14(6-8-15)9-10-19(3,4)26/h5-8,26H,11H2,1-4H3,(H,20,25)(H,23,24)
• InChIKey: HMBISSCWXPBETA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamido]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid
• IUPAC传统名: {4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamido]-3,5-dimethylpyrazol-1-yl}acetic acid
• 别名: (4-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.479164
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4380373
• LogD (pH = 7.4): -1.7112154
• Log P: 1.3571012
• 摩尔折射率: 107.8255 cm^3
• 极化性: 36.22563 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.47
• LOG S: -2.7
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6