2-amino-4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-hydroxy-5H-indeno[1,2-b]pyridine-3-carbonitrile

• ChemBase编号: 864252
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: c1(c2c(nc(c1C#N)N)c1c(C2)c(O)ccc1)c1c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(C)n[nH]c1C)Cc1c2cccc1O
• InChI: InChI=1S/C18H15N5O/c1-8-15(9(2)23-22-8)16-12-6-11-10(4-3-5-14(11)24)17(12)21-18(20)13(16)7-19/h3-5,24H,6H2,1-2H3,(H2,20,21)(H,22,23)
• InChIKey: LLBHPNQTVHFKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-hydroxy-5H-indeno[1,2-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-hydroxy-5H-indeno[1,2-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-hydroxy-5H-indeno[1,2-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.847413
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5050478
• LogD (pH = 7.4): 2.4924254
• Log P: 2.5076005
• 摩尔折射率: 93.6257 cm^3
• 极化性: 36.301064 Å^3
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.26
• LOG S: -5.09
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 1