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

• ChemBase编号: 625454
• 分子式: C19H15N5O
• 平均质量: 329.3553
• 单一同位素质量: 329.12766013
• SMILES: c12c(c(c3cn(nc3)CC=C)c(c(n1)N)C#N)Cc1c2cccc1O
• Canonical SMILES: C=CCn1ncc(c1)c1c(C#N)c(N)nc2c1Cc1c2cccc1O
• InChI: InChI=1S/C19H15N5O/c1-2-6-24-10-11(9-22-24)17-14-7-13-12(4-3-5-16(13)25)18(14)23-19(21)15(17)8-20/h2-5,9-10,25H,1,6-7H2,(H2,21,23)
• InChIKey: KYZZYOJTBWKUBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.859398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0311146
• LogD (pH = 7.4): 3.016856
• Log P: 3.031595
• 摩尔折射率: 108.2632 cm^3
• 极化性: 38.075405 Å^3
• 极化表面积: 100.75 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: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.98
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 3