5-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 347384
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: N1(C(=O)c2cc(Cn3nc(cc3C)C)ccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H21N5O3/c1-12-6-13(2)25(23-12)9-14-4-3-5-15(7-14)19(26)24-10-17-16(21-11-22-17)8-18(24)20(27)28/h3-7,11,18H,8-10H2,1-2H3,(H,21,22)(H,27,28)
• InChIKey: IOGSHGZMAJGFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9930162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.51926106
• LogD (pH = 7.4): -1.7391144
• Log P: -0.44922733
• 摩尔折射率: 114.3596 cm^3
• 极化性: 38.447327 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: -0.12
• LOG S: -3.17
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4