3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-methyl-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 676130
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H19N5O/c1-9-2-3-11-10(6-9)14(19-18-11)15(21)20-5-4-12-13(7-20)17-8-16-12/h8-9H,2-7H2,1H3,(H,16,17)(H,18,19)
• InChIKey: YEOYKBRZMFHMNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-methyl-4,5,6,7-tetrahydro-2H-indazole
• 别名: 5-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.208567
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.003994565
• LogD (pH = 7.4): 0.51055056
• Log P: 0.52727574
• 摩尔折射率: 80.4444 cm^3
• 极化性: 29.52494 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.61
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 1