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

• ChemBase编号: 426721
• 分子式: C19H14N6
• 平均质量: 326.35466
• 单一同位素质量: 326.12799448
• SMILES: c1(c(cc(nc1N)c1c[nH]cc1)c1cc(n2nccc2)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)n1cccn1)c1cc[nH]c1
• InChI: InChI=1S/C19H14N6/c20-11-17-16(10-18(24-19(17)21)14-5-7-22-12-14)13-3-1-4-15(9-13)25-8-2-6-23-25/h1-10,12,22H,(H2,21,24)
• InChIKey: OWLCIFHRBQSPFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.169844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2224264
• LogD (pH = 7.4): 3.223195
• Log P: 3.2232049
• 摩尔折射率: 97.6575 cm^3
• 极化性: 39.1937 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: 3.05
• LOG S: -4.45
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 3