2-(3,5-dimethyl-4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazol-1-yl)acetic acid

• ChemBase编号: 654279
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: n1(nc(c(c1C)c1c2c(n(cc2)C)ncc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)c1ccnc2c1ccn2C)C
• InChI: InChI=1S/C15H16N4O2/c1-9-14(10(2)19(17-9)8-13(20)21)11-4-6-16-15-12(11)5-7-18(15)3/h4-7H,8H2,1-3H3,(H,20,21)
• InChIKey: FYVYLZDXKWKKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazol-1-yl)acetic acid
• IUPAC传统名: (3,5-dimethyl-4-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrazol-1-yl)acetic acid
• 别名: [3,5-dimethyl-4-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.2982473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07877355
• LogD (pH = 7.4): -1.7601937
• Log P: 0.8782898
• 摩尔折射率: 89.7023 cm^3
• 极化性: 31.210316 Å^3
• 极化表面积: 72.94 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.26
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3