2-amino-6-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4-(2-methyl-1H-imidazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 857464
• 分子式: C20H17N7O
• 平均质量: 371.39528
• 单一同位素质量: 371.1494582
• SMILES: c1(cn(nc1)c1ccc(cc1)OC)c1nc(c(c(c2nc([nH]c2)C)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]c(n1)C)c1cnn(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H17N7O/c1-12-23-10-19(25-12)16-7-18(26-20(22)17(16)8-21)13-9-24-27(11-13)14-3-5-15(28-2)6-4-14/h3-7,9-11H,1-2H3,(H2,22,26)(H,23,25)
• InChIKey: AGXGSTNWQVICAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.641641
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4964648
• LogD (pH = 7.4): 2.3336694
• Log P: 2.3760946
• 摩尔折射率: 106.3854 cm^3
• 极化性: 42.519253 Å^3
• 极化表面积: 118.43 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: 2
• Log P: 2.99
• LOG S: -4.73
• 极化表面积: 118.43 Å^2
• 可自由旋转的化学键: 4