N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 463095
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(NC(=O)c2c3c(nc(c2)C)ccc(c3)C)C2CC2)ncnn1CC
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C20H23N5O/c1-4-25-19(21-11-22-25)18(14-6-7-14)24-20(26)16-10-13(3)23-17-8-5-12(2)9-15(16)17/h5,8-11,14,18H,4,6-7H2,1-3H3,(H,24,26)
• InChIKey: CALJBFBMMIUTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,6-dimethylquinoline-4-carboxamide
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.127421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.732886
• LogD (pH = 7.4): 2.738261
• Log P: 2.73833
• 摩尔折射率: 112.0401 cm^3
• 极化性: 39.063572 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: 2.44
• LOG S: -3.83
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5