2-amino-4-(1-phenyl-1H-pyrazol-5-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 746945
• 分子式: C19H14N6
• 平均质量: 326.35466
• 单一同位素质量: 326.12799448
• SMILES: c1(c2c(c(nc(c2)c2c[nH]cc2)N)C#N)n(ncc1)c1ccccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccnn1c1ccccc1)c1c[nH]cc1
• InChI: InChI=1S/C19H14N6/c20-11-16-15(10-17(24-19(16)21)13-6-8-22-12-13)18-7-9-23-25(18)14-4-2-1-3-5-14/h1-10,12,22H,(H2,21,24)
• InChIKey: HLOYHEJDJRWAMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1-phenyl-1H-pyrazol-5-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-phenylpyrazol-3-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(1-phenyl-1H-pyrazol-5-yl)-6-(1H-pyrrol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.160465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1428442
• LogD (pH = 7.4): 3.1432014
• Log P: 3.143206
• 摩尔折射率: 97.535 cm^3
• 极化性: 39.194344 Å^3
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.58
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 3