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

• ChemBase编号: 557400
• 分子式: C20H15N5O2
• 平均质量: 357.3654
• 单一同位素质量: 357.12257475
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(c(c(c2oc(cc2)CO)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)CO)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H15N5O2/c21-9-17-16(19-7-6-15(12-26)27-19)8-18(24-20(17)22)13-10-23-25(11-13)14-4-2-1-3-5-14/h1-8,10-11,26H,12H2,(H2,22,24)
• InChIKey: TVSMVMIKRLABCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-(1-phenyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-(1-phenylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[5-(hydroxymethyl)-2-furyl]-6-(1-phenyl-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): 2.356192
• LogD (pH = 7.4): 2.356218
• Log P: 2.3562188
• 摩尔折射率: 101.983 cm^3
• 极化性: 40.74801 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: 2.85
• LOG S: -4.5
• 极化表面积: 113.89 Å^2
• 可自由旋转的化学键: 4