2-(1-methyl-1H-pyrazol-4-yl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]quinoline-4-carboxamide

• ChemBase编号: 732796
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(c2nc3c(c(C(=O)NC(Cn4ncnc4)C)c2)cccc3)cn(nc1)C
• Canonical SMILES: CC(NC(=O)c1cc(nc2c1cccc2)c1cnn(c1)C)Cn1cncn1
• InChI: InChI=1S/C19H19N7O/c1-13(9-26-12-20-11-22-26)23-19(27)16-7-18(14-8-21-25(2)10-14)24-17-6-4-3-5-15(16)17/h3-8,10-13H,9H2,1-2H3,(H,23,27)
• InChIKey: OMUXPHBTPBNPPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.286954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6254765
• LogD (pH = 7.4): 1.625785
• Log P: 1.6257889
• 摩尔折射率: 124.2073 cm^3
• 极化性: 40.35374 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.6
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5