4-hydroxy-2-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)quinoline-6-carboxamide

• ChemBase编号: 779143
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(N(Cc1nc2c(cc(C(=O)N)cc2)c(c1)O)C)C
• Canonical SMILES: CN(C(c1n[nH]c(c1)c1ccccc1)C)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C23H23N5O2/c1-14(20-12-21(27-26-20)15-6-4-3-5-7-15)28(2)13-17-11-22(29)18-10-16(23(24)30)8-9-19(18)25-17/h3-12,14H,13H2,1-2H3,(H2,24,30)(H,25,29)(H,26,27)
• InChIKey: JYKQGMMXENCXTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)quinoline-6-carboxamide
• 别名: 4-hydroxy-2-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.588343
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4667583
• LogD (pH = 7.4): 2.931848
• Log P: 2.9469638
• 摩尔折射率: 116.3445 cm^3
• 极化性: 46.64845 Å^3
• 极化表面积: 108.13 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: 3
• Log P: 3.0
• LOG S: -4.69
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 6