2-amino-7-hydroxy-4-[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-5H-indeno[1,2-b]pyridine-3-carbonitrile

• ChemBase编号: 716990
• 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)cc(cc2)O)c(n(nc1)CC=C)C
• Canonical SMILES: C=CCn1ncc(c1C)c1c(C#N)c(N)nc2c1Cc1c2ccc(c1)O
• InChI: InChI=1S/C20H17N5O/c1-3-6-25-11(2)17(10-23-25)18-15-8-12-7-13(26)4-5-14(12)19(15)24-20(22)16(18)9-21/h3-5,7,10,26H,1,6,8H2,2H3,(H2,22,24)
• InChIKey: YTWHKQPXNNGIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-hydroxy-4-[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-5H-indeno[1,2-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-7-hydroxy-4-[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-5H-indeno[1,2-b]pyridine-3-carbonitrile
• 别名: 4-(1-allyl-5-methyl-1H-pyrazol-4-yl)-2-amino-7-hydroxy-5H-indeno[1,2-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.288703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2305093
• LogD (pH = 7.4): 3.2256067
• Log P: 3.2311563
• 摩尔折射率: 113.4129 cm^3
• 极化性: 39.835377 Å^3
• 极化表面积: 100.75 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: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -5.47
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 3