2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 416132
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: n1(ncc(c1)c1nc(c(c(c2oc(cc2)CO)c1)C#N)N)c1c(C)cccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)CO)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H17N5O2/c1-13-4-2-3-5-19(13)26-11-14(10-24-26)18-8-16(17(9-22)21(23)25-18)20-7-6-15(12-27)28-20/h2-8,10-11,27H,12H2,1H3,(H2,23,25)
• InChIKey: QHVROMMODRSGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-[1-(2-methylphenyl)pyrazol-4-yl]pyridine-3-carbonitrile
• 别名: 2-amino-4-[5-(hydroxymethyl)-2-furyl]-6-[1-(2-methylphenyl)-1H-pyrazol-4-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.745141
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8696134
• LogD (pH = 7.4): 2.8696396
• Log P: 2.86964
• 摩尔折射率: 107.0242 cm^3
• 极化性: 42.513725 Å^3
• 极化表面积: 113.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.31
• LOG S: -5.0
• 极化表面积: 113.89 Å^2
• 可自由旋转的化学键: 4