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

• ChemBase编号: 592590
• 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(c1C)C)ccc(c2)C)C
• Canonical SMILES: Cc1[nH]nc(n1)C(NC(=O)c1c(C)c(C)nc2c1cc(C)cc2)C
• InChI: InChI=1S/C18H21N5O/c1-9-6-7-15-14(8-9)16(10(2)11(3)19-15)18(24)20-12(4)17-21-13(5)22-23-17/h6-8,12H,1-5H3,(H,20,24)(H,21,22,23)
• InChIKey: GBRPPUSWLAMFHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9209921
• LogD (pH = 7.4): 2.9241002
• Log P: 2.934109
• 摩尔折射率: 94.5477 cm^3
• 极化性: 36.031647 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.38
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3