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

• ChemBase编号: 631254
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c1(c2c3c(nc(c2C#N)N)c2c(C3)c(O)ccc2)c(n(nc1)C)C1CC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnn(c1C1CC1)C)Cc1c2cccc1O
• InChI: InChI=1S/C20H17N5O/c1-25-19(10-5-6-10)15(9-23-25)17-13-7-12-11(3-2-4-16(12)26)18(13)24-20(22)14(17)8-21/h2-4,9-10,26H,5-7H2,1H3,(H2,22,24)
• InChIKey: XFFPEUCIBWNNMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.847554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9230988
• LogD (pH = 7.4): 2.9085305
• Log P: 2.9236758
• 摩尔折射率: 111.4436 cm^3
• 极化性: 39.25377 Å^3
• 极化表面积: 100.75 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: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -5.27
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 2