N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-methoxyquinoline-4-carboxamide

• ChemBase编号: 679740
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1(c(nnc1C)SCCNC(=O)c1c2c(nc(c1)OC)cccc2)CC
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)NCCSc1nnc(n1CC)C
• InChI: InChI=1S/C18H21N5O2S/c1-4-23-12(2)21-22-18(23)26-10-9-19-17(24)14-11-16(25-3)20-15-8-6-5-7-13(14)15/h5-8,11H,4,9-10H2,1-3H3,(H,19,24)
• InChIKey: GZCIGOYAJUFUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-methoxyquinoline-4-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-methoxyquinoline-4-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-methoxyquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.583643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1206717
• LogD (pH = 7.4): 2.121127
• Log P: 2.1211329
• 摩尔折射率: 104.5125 cm^3
• 极化性: 39.947704 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.99
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7