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

• ChemBase编号: 502041
• 分子式: C21H17N5O3
• 平均质量: 387.39138
• 单一同位素质量: 387.13313943
• SMILES: c1(cn(nc1)c1ccc(cc1)OC)c1nc(c(c(c2oc(cc2)CO)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)CO)c1cnn(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H17N5O3/c1-28-15-4-2-14(3-5-15)26-11-13(10-24-26)19-8-17(18(9-22)21(23)25-19)20-7-6-16(12-27)29-20/h2-8,10-11,27H,12H2,1H3,(H2,23,25)
• InChIKey: YRPCVTJGTQSCJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.745141
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.198521
• LogD (pH = 7.4): 2.198547
• Log P: 2.1985474
• 摩尔折射率: 108.4462 cm^3
• 极化性: 43.24246 Å^3
• 极化表面积: 123.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.65
• 极化表面积: 123.12 Å^2
• 可自由旋转的化学键: 5