2-amino-4-(furan-3-yl)-6-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 680518
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(c2nc(c(c(c2)c2cocc2)C#N)N)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1nc(N)c(c(c1)c1cocc1)C#N)C
• InChI: InChI=1S/C17H17N5O/c1-3-5-22-9-15(11(2)21-22)16-7-13(12-4-6-23-10-12)14(8-18)17(19)20-16/h4,6-7,9-10H,3,5H2,1-2H3,(H2,19,20)
• InChIKey: LXANSLYJONZTIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(furan-3-yl)-6-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(furan-3-yl)-6-(3-methyl-1-propylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(3-furyl)-6-(3-methyl-1-propyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.094114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6359425
• LogD (pH = 7.4): 2.6363037
• Log P: 2.6363082
• 摩尔折射率: 99.8179 cm^3
• 极化性: 35.21168 Å^3
• 极化表面积: 93.66 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: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.66
• 极化表面积: 93.66 Å^2
• 可自由旋转的化学键: 4