N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 609870
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)NC(c1ncnn1CC)C1CC1
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)c1cn(C)c2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C20H23N5O2/c1-4-25-19(21-11-22-25)17(13-6-7-13)23-20(27)15-10-24(3)16-8-5-12(2)9-14(16)18(15)26/h5,8-11,13,17H,4,6-7H2,1-3H3,(H,23,27)
• InChIKey: FVOKFQIVYWLAOI-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]-1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,6-dimethyl-4-oxoquinoline-3-carboxamide
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.452732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1915317
• LogD (pH = 7.4): 2.1915777
• Log P: 2.1915817
• 摩尔折射率: 115.5409 cm^3
• 极化性: 38.497658 Å^3
• 极化表面积: 80.12 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: 1.71
• LOG S: -3.32
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5