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

• ChemBase编号: 835068
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1nc(cn1CCNC(=O)c1c2c(nc(c1)C)ccc(c2)CC)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCn1nnc(c1)C
• InChI: InChI=1S/C18H21N5O/c1-4-14-5-6-17-15(10-14)16(9-12(2)20-17)18(24)19-7-8-23-11-13(3)21-22-23/h5-6,9-11H,4,7-8H2,1-3H3,(H,19,24)
• InChIKey: RJZQISZSXWQWDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.269173
• LogD (pH = 7.4): 2.2745829
• Log P: 2.2746522
• 摩尔折射率: 104.129 cm^3
• 极化性: 36.119385 Å^3
• 极化表面积: 72.7 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: 2.57
• LOG S: -3.75
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5