2-amino-4-(5-tert-butyl-1H-pyrazol-3-yl)-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 819532
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(c2n[nH]c(c2)C(C)(C)C)cc(nc1N)c1cc(c(cc1)O)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1n[nH]c(c1)C(C)(C)C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H21N5O2/c1-20(2,3)18-9-15(24-25-18)12-8-14(23-19(22)13(12)10-21)11-5-6-16(26)17(7-11)27-4/h5-9,26H,1-4H3,(H2,22,23)(H,24,25)
• InChIKey: GOWNRUNIFYTHCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-tert-butyl-1H-pyrazol-3-yl)-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-tert-butyl-1H-pyrazol-3-yl)-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(5-tert-butyl-1H-pyrazol-3-yl)-6-(4-hydroxy-3-methoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.994585
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.7509766
• LogD (pH = 7.4): 3.7405236
• Log P: 3.7513573
• 摩尔折射率: 104.8399 cm^3
• 极化性: 41.5419 Å^3
• 极化表面积: 120.84 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: 5
• 质子供体: 3
• Log P: 3.34
• LOG S: -4.97
• 极化表面积: 120.84 Å^2
• 可自由旋转的化学键: 4