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

• ChemBase编号: 853236
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCc1nnc([nH]1)C
• Canonical SMILES: Cc1nnc([nH]1)CCNC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C18H21N5O/c1-10-5-6-15-14(9-10)17(11(2)12(3)20-15)18(24)19-8-7-16-21-13(4)22-23-16/h5-6,9H,7-8H2,1-4H3,(H,19,24)(H,21,22,23)
• InChIKey: YEDWACVFIADCJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.6561985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.427969
• LogD (pH = 7.4): 1.4418218
• Log P: 1.4422251
• 摩尔折射率: 94.879 cm^3
• 极化性: 36.043648 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: 1.95
• LOG S: -3.22
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4