5-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 350721
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H17N5O4/c1-10-11-4-2-3-5-12(11)17(25)23(21-10)8-16(24)22-7-14-13(19-9-20-14)6-15(22)18(26)27/h2-5,9,15H,6-8H2,1H3,(H,19,20)(H,26,27)
• InChIKey: GQDIEOJQLDQDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(4-methyl-1-oxophthalazin-2(1H)-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.176355
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0973744
• LogD (pH = 7.4): -3.3191342
• Log P: -2.022144
• 摩尔折射率: 94.7658 cm^3
• 极化性: 35.39311 Å^3
• 极化表面积: 118.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.6
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 3