4-hydroxy-2-({methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)quinoline-6-carboxamide

• ChemBase编号: 486930
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(n(cnn1)CCC)CN(Cc1nc2c(cc(C(=O)N)cc2)c(c1)O)C
• Canonical SMILES: CCCn1cnnc1CN(Cc1cc(O)c2c(n1)ccc(c2)C(=O)N)C
• InChI: InChI=1S/C18H22N6O2/c1-3-6-24-11-20-22-17(24)10-23(2)9-13-8-16(25)14-7-12(18(19)26)4-5-15(14)21-13/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H2,19,26)(H,21,25)
• InChIKey: YVOGTXGTXCNTQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-({methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-({methyl[(4-propyl-1,2,4-triazol-3-yl)methyl]amino}methyl)quinoline-6-carboxamide
• 别名: 4-hydroxy-2-({methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.592382
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4529801
• LogD (pH = 7.4): 0.51876557
• Log P: 0.5225684
• 摩尔折射率: 100.339 cm^3
• 极化性: 38.396755 Å^3
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.92
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 7