2-({[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)quinolin-4-ol

• ChemBase编号: 725543
• 分子式: C25H26N4O
• 平均质量: 398.50014
• 单一同位素质量: 398.21066147
• SMILES: n1(c2c(cn1)C(NCc1nc3c(c(c1)O)cccc3)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)n1ncc2c1CCCC2NCc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C25H26N4O/c1-16-7-5-11-23(17(16)2)29-24-12-6-10-21(20(24)15-27-29)26-14-18-13-25(30)19-8-3-4-9-22(19)28-18/h3-5,7-9,11,13,15,21,26H,6,10,12,14H2,1-2H3,(H,28,30)
• InChIKey: FNOOYACBYFBVDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 2-({[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)quinolin-4-ol
• 别名: 2-({[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-4-quinolinol

理论计算性质

JChem

• Acid pKa: 10.044043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2323768
• LogD (pH = 7.4): 4.7776275
• Log P: 5.057177
• 摩尔折射率: 119.956 cm^3
• 极化性: 47.745728 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.59
• LOG S: -5.71
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4