2,5,7-trimethyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 638358
• 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)cc(cc2C)C)C(=O)NCCc1ncnn1C
• Canonical SMILES: Cc1nc2cc(C)cc(c2c(c1)C(=O)NCCc1ncnn1C)C
• InChI: InChI=1S/C18H21N5O/c1-11-7-12(2)17-14(9-13(3)22-15(17)8-11)18(24)19-6-5-16-20-10-21-23(16)4/h7-10H,5-6H2,1-4H3,(H,19,24)
• InChIKey: ZREGNLTYBPIOGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,7-trimethyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2,5,7-trimethyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
• 别名: 2,5,7-trimethyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.166931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1093574
• LogD (pH = 7.4): 2.1390305
• Log P: 2.1394224
• 摩尔折射率: 105.3448 cm^3
• 极化性: 36.030937 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.46
• LOG S: -3.66
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4