5-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 719789
• 分子式: C18H14ClN5O
• 平均质量: 351.78966
• 单一同位素质量: 351.08868777
• SMILES: c1(c2cc(c(=O)[nH]c2C)C#N)nc(nn1c1ccc(cc1)Cl)C1CC1
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)c1nc(nn1c1ccc(cc1)Cl)C1CC1
• InChI: InChI=1S/C18H14ClN5O/c1-10-15(8-12(9-20)18(25)21-10)17-22-16(11-2-3-11)23-24(17)14-6-4-13(19)5-7-14/h4-8,11H,2-3H2,1H3,(H,21,25)
• InChIKey: PXRFUVGMMWQEKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[2-(4-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 7.4280295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.41451
• LogD (pH = 7.4): 3.165648
• Log P: 3.4191654
• 摩尔折射率: 97.1364 cm^3
• 极化性: 35.913094 Å^3
• 极化表面积: 83.6 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: 1
• Log P: 2.65
• LOG S: -4.3
• 极化表面积: 87.36 Å^2
• 可自由旋转的化学键: 3