5-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 838494
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C16H19N5O3/c1-20-11-5-3-2-4-9(11)12(19-20)15(22)21-7-6-10-13(18-8-17-10)14(21)16(23)24/h8,14H,2-7H2,1H3,(H,17,18)(H,23,24)
• InChIKey: KVCJNAYRVDJDCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.084959
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6738543
• LogD (pH = 7.4): -1.9230387
• Log P: -0.5927732
• 摩尔折射率: 97.2977 cm^3
• 极化性: 31.891447 Å^3
• 极化表面积: 104.11 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: 5
• 质子供体: 2
• Log P: -1.49
• LOG S: -1.64
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 2