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

• ChemBase编号: 605530
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C19H21N5O3/c1-12-14(18(25)24(22(12)2)13-6-4-3-5-7-13)10-23-9-8-15-16(21-11-20-15)17(23)19(26)27/h3-7,11,17H,8-10H2,1-2H3,(H,20,21)(H,26,27)
• InChIKey: CQGGSMWFGHLOBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.8847892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7950776
• LogD (pH = 7.4): -1.8580375
• Log P: -1.6718518
• 摩尔折射率: 100.5982 cm^3
• 极化性: 37.77102 Å^3
• 极化表面积: 92.77 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: -0.23
• LOG S: -5.06
• 极化表面积: 96.15 Å^2
• 可自由旋转的化学键: 4