2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(1H-indol-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 598912
• 分子式: C19H16N6
• 平均质量: 328.37054
• 单一同位素质量: 328.14364454
• SMILES: c1(c2nc(c(c(c2)c2cc3c([nH]cc3)cc2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc2c(c1)cc[nH]2)c1c(C)n[nH]c1C
• InChI: InChI=1S/C19H16N6/c1-10-18(11(2)25-24-10)17-8-14(15(9-20)19(21)23-17)12-3-4-16-13(7-12)5-6-22-16/h3-8,22H,1-2H3,(H2,21,23)(H,24,25)
• InChIKey: YOTUWGQFRCKYRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343199
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.789799
• LogD (pH = 7.4): 2.7913597
• Log P: 2.7913797
• 摩尔折射率: 99.0521 cm^3
• 极化性: 39.966515 Å^3
• 极化表面积: 107.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.77
• LOG S: -5.08
• 极化表面积: 107.17 Å^2
• 可自由旋转的化学键: 2