2-({[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]amino}methyl)-5,8-dimethylquinolin-4-ol

• ChemBase编号: 863831
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(ncnn1CC)C(C1CC1)NCc1nc2c(c(c1)O)c(ccc2C)C
• Canonical SMILES: CCn1ncnc1C(C1CC1)NCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C20H25N5O/c1-4-25-20(22-11-23-25)19(14-7-8-14)21-10-15-9-16(26)17-12(2)5-6-13(3)18(17)24-15/h5-6,9,11,14,19,21H,4,7-8,10H2,1-3H3,(H,24,26)
• InChIKey: QUHOJHUBEDSVOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]amino}methyl)-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-({[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]amino}methyl)-5,8-dimethylquinolin-4-ol
• 别名: 2-({[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]amino}methyl)-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.3557625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7442627
• LogD (pH = 7.4): 3.3635242
• Log P: 3.3823202
• 摩尔折射率: 113.2214 cm^3
• 极化性: 40.20572 Å^3
• 极化表面积: 75.86 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: 2
• Log P: 3.4
• LOG S: -3.66
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6