2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-(1-propyl-1H-1,2,3-benzotriazol-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 419834
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1nc2c(n1CCC)ccc(c1nc(c(c(c3oc(cc3)CO)c1)C#N)N)c2
• Canonical SMILES: CCCn1nnc2c1ccc(c2)c1nc(N)c(c(c1)c1ccc(o1)CO)C#N
• InChI: InChI=1S/C20H18N6O2/c1-2-7-26-18-5-3-12(8-17(18)24-25-26)16-9-14(15(10-21)20(22)23-16)19-6-4-13(11-27)28-19/h3-6,8-9,27H,2,7,11H2,1H3,(H2,22,23)
• InChIKey: QRAHJDQZXYCMLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.745321
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6013844
• LogD (pH = 7.4): 2.601442
• Log P: 2.601443
• 摩尔折射率: 116.11 cm^3
• 极化性: 42.541924 Å^3
• 极化表面积: 126.78 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: 3.09
• LOG S: -4.83
• 极化表面积: 126.78 Å^2
• 可自由旋转的化学键: 5