6,8-dimethyl-2-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 668186
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(C(=O)N2CCN(Cc3nc4c(c(c3)O)cc(cc4C)C)CC2)nc[nH]n1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C19H22N6O2/c1-12-7-13(2)17-15(8-12)16(26)9-14(22-17)10-24-3-5-25(6-4-24)19(27)18-20-11-21-23-18/h7-9,11H,3-6,10H2,1-2H3,(H,22,26)(H,20,21,23)
• InChIKey: FZESNEITVBEWDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6,8-dimethyl-2-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 6,8-dimethyl-2-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 8.224423
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.998108
• LogD (pH = 7.4): 2.0799518
• Log P: 2.1416101
• 摩尔折射率: 103.5773 cm^3
• 极化性: 39.44366 Å^3
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.73
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 3