N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 493305
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1cc2CCCCc2[nH]c1=O)C
• InChI: InChI=1S/C18H25N5O2/c1-11(2)8-15(16-19-10-20-23(16)3)22-18(25)13-9-12-6-4-5-7-14(12)21-17(13)24/h9-11,15H,4-8H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: RUAAEFPFCBSDFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.954694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3314494
• LogD (pH = 7.4): 1.3313842
• Log P: 1.331492
• 摩尔折射率: 108.447 cm^3
• 极化性: 36.136448 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 1.64
• LOG S: -3.1
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5