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

• ChemBase编号: 427111
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCCCn1cnnc1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCCn1cnnc1
• InChI: InChI=1S/C18H21N5O/c1-3-14-5-6-17-15(10-14)16(9-13(2)22-17)18(24)19-7-4-8-23-11-20-21-12-23/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,19,24)
• InChIKey: JBFXSSQWJXRYGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.208537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2952251
• LogD (pH = 7.4): 1.3009387
• Log P: 1.301012
• 摩尔折射率: 95.2102 cm^3
• 极化性: 36.199997 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.14
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6