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

• ChemBase编号: 543449
• 分子式: C17H18ClN5OS
• 平均质量: 375.87572
• 单一同位素质量: 375.0920589
• SMILES: n1(c(nnc1C)SCCNC(=O)c1nc2c(Cl)cccc2cc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2ccc3c(n2)c(Cl)ccc3)nnc1C
• InChI: InChI=1S/C17H18ClN5OS/c1-3-23-11(2)21-22-17(23)25-10-9-19-16(24)14-8-7-12-5-4-6-13(18)15(12)20-14/h4-8H,3,9-10H2,1-2H3,(H,19,24)
• InChIKey: MUNTUWJXDXAFBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}quinoline-2-carboxamide
• IUPAC传统名: 8-chloro-N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}quinoline-2-carboxamide
• 别名: 8-chloro-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.957826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.673789
• LogD (pH = 7.4): 2.6742358
• Log P: 2.6742415
• 摩尔折射率: 102.1686 cm^3
• 极化性: 39.325176 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.23
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6