3-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)quinolin-7-ol

• ChemBase编号: 564435
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(cn(nc1)C)CN(Cc1cc2c(nc1)cc(cc2)O)CC
• Canonical SMILES: CCN(Cc1cnn(c1)C)Cc1cnc2c(c1)ccc(c2)O
• InChI: InChI=1S/C17H20N4O/c1-3-21(12-14-9-19-20(2)10-14)11-13-6-15-4-5-16(22)7-17(15)18-8-13/h4-10,22H,3,11-12H2,1-2H3
• InChIKey: FWTCJJQKLCAWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)quinolin-7-ol
• IUPAC传统名: 3-({ethyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)quinolin-7-ol
• 别名: 3-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)quinolin-7-ol

理论计算性质

JChem

• Acid pKa: 8.835129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.079302885
• LogD (pH = 7.4): 1.650078
• Log P: 1.9607925
• 摩尔折射率: 98.7675 cm^3
• 极化性: 34.618317 Å^3
• 极化表面积: 54.18 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: 2.09
• LOG S: -1.56
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5