N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(4-methylphenyl)quinoline-4-carboxamide

• ChemBase编号: 428000
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)C)C(=O)NCCc1n(cnn1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NCCc1nncn1C
• InChI: InChI=1S/C22H21N5O/c1-15-7-9-16(10-8-15)20-13-18(17-5-3-4-6-19(17)25-20)22(28)23-12-11-21-26-24-14-27(21)2/h3-10,13-14H,11-12H2,1-2H3,(H,23,28)
• InChIKey: YGBNYAKRXGLYDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(4-methylphenyl)quinoline-4-carboxamide
• IUPAC传统名: N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(4-methylphenyl)quinoline-4-carboxamide
• 别名: 2-(4-methylphenyl)-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.27603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9307044
• LogD (pH = 7.4): 2.9311154
• Log P: 2.9311206
• 摩尔折射率: 110.4665 cm^3
• 极化性: 43.5126 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.22
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5