2-(1-ethyl-1H-pyrazol-4-yl)-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylquinoline-4-carboxamide

• ChemBase编号: 474813
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c1(c2nc3c(c(C(=O)N(Cc4n(cnn4)CC)C)c2)cccc3)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(Cc1nncn1CC)C
• InChI: InChI=1S/C21H23N7O/c1-4-27-14-22-25-20(27)13-26(3)21(29)17-10-19(15-11-23-28(5-2)12-15)24-18-9-7-6-8-16(17)18/h6-12,14H,4-5,13H2,1-3H3
• InChIKey: WNHQPOKTTPLUGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-pyrazol-4-yl)-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylquinoline-4-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(1-ethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide
• 别名: 2-(1-ethyl-1H-pyrazol-4-yl)-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5456516
• LogD (pH = 7.4): 1.5458361
• Log P: 1.5458385
• 摩尔折射率: 124.0232 cm^3
• 极化性: 43.96737 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -3.03
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6