6-ethyl-2-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 680573
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1c2c(nc(c1)C)ccc(c2)CC)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C18H21N5O/c1-5-13-6-7-16-14(9-13)15(8-10(2)19-16)18(24)20-11(3)17-21-12(4)22-23-17/h6-9,11H,5H2,1-4H3,(H,20,24)(H,21,22,23)
• InChIKey: UVVCSSWPJLHBTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8488696
• LogD (pH = 7.4): 2.8446283
• Log P: 2.8545413
• 摩尔折射率: 94.1075 cm^3
• 极化性: 36.109413 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.44
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4