5-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 501332
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(nc(c(c1C)CC(=O)N1C(c2c([nH]cn2)CC1)C(=O)O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1C(=O)O)nc[nH]2)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-12-15(13(2)25(23-12)14-6-4-3-5-7-14)10-17(26)24-9-8-16-18(22-11-21-16)19(24)20(27)28/h3-7,11,19H,8-10H2,1-2H3,(H,21,22)(H,27,28)
• InChIKey: DCJMXTYXSSNYAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2817507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30718237
• LogD (pH = 7.4): -1.5554271
• Log P: -0.22800373
• 摩尔折射率: 103.4069 cm^3
• 极化性: 39.391254 Å^3
• 极化表面积: 104.11 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: 2
• Log P: 0.97
• LOG S: -2.79
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4