N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 411695
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(n(nc1C)CCCNC(=O)c1c2c(nc(c1)C)c(ccc2)C)C
• Canonical SMILES: Cc1cc(C(=O)NCCCn2nc(nc2C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H23N5O/c1-12-7-5-8-16-17(11-13(2)21-18(12)16)19(25)20-9-6-10-24-15(4)22-14(3)23-24/h5,7-8,11H,6,9-10H2,1-4H3,(H,20,25)
• InChIKey: RSSSTTDSWZDMOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.270895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1237228
• LogD (pH = 7.4): 2.1288865
• Log P: 2.1289525
• 摩尔折射率: 109.6841 cm^3
• 极化性: 37.876125 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 3.13
• LOG S: -4.33
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5