2-amino-6-(7-methoxy-1-benzofuran-2-yl)-4-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 339673
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: c1(c(c2cn(nc2)C)cc(c2oc3c(c2)cccc3OC)nc1N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C)c1cc2c(o1)c(OC)ccc2
• InChI: InChI=1S/C19H15N5O2/c1-24-10-12(9-22-24)13-7-15(23-19(21)14(13)8-20)17-6-11-4-3-5-16(25-2)18(11)26-17/h3-7,9-10H,1-2H3,(H2,21,23)
• InChIKey: XGSSAHUIVJYOJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(7-methoxy-1-benzofuran-2-yl)-4-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(7-methoxy-1-benzofuran-2-yl)-4-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(7-methoxy-1-benzofuran-2-yl)-4-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.71
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.4067562
• LogD (pH = 7.4): 2.4068148
• Log P: 2.4068155
• 摩尔折射率: 108.6222 cm^3
• 极化性: 39.830093 Å^3
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 18.86493
• 质子受体: 5