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

• ChemBase编号: 658455
• 分子式: C19H14ClN7
• 平均质量: 375.81436
• 单一同位素质量: 375.09992116
• SMILES: c1(cn(nc1)c1cc(Cl)ccc1)c1nc(c(c(c2nc([nH]c2)C)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]c(n1)C)c1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H14ClN7/c1-11-23-9-18(25-11)15-6-17(26-19(22)16(15)7-21)12-8-24-27(10-12)14-4-2-3-13(20)5-14/h2-6,8-10H,1H3,(H2,22,26)(H,23,25)
• InChIKey: URKPHDAPKIXOLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]-4-(2-methyl-1H-imidazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-[1-(3-chlorophenyl)pyrazol-4-yl]-4-(2-methyl-1H-imidazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-[1-(3-chlorophenyl)-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: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2581809
• LogD (pH = 7.4): 3.0953853
• Log P: 3.1378105
• 摩尔折射率: 104.727 cm^3
• 极化性: 41.851833 Å^3
• 极化表面积: 109.2 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: 4
• 质子供体: 2
• Log P: 3.67
• LOG S: -5.34
• 极化表面积: 109.2 Å^2
• 可自由旋转的化学键: 3