2-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}methyl)-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 650762
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(cc([nH]1)CN(Cc1nc2c(cc(C(=O)N)cc2)c(c1)O)C)C(C)(C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)(C)C)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C20H25N5O2/c1-20(2,3)18-9-14(23-24-18)11-25(4)10-13-8-17(26)15-7-12(19(21)27)5-6-16(15)22-13/h5-9H,10-11H2,1-4H3,(H2,21,27)(H,22,26)(H,23,24)
• InChIKey: VQHLSGSESPWHGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}methyl)-4-hydroxyquinoline-6-carboxamide
• IUPAC传统名: 2-({[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)amino}methyl)-4-hydroxyquinoline-6-carboxamide
• 别名: 2-{[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.593895
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.118516
• LogD (pH = 7.4): 2.5660841
• Log P: 2.5804088
• 摩尔折射率: 105.5305 cm^3
• 极化性: 41.111027 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: 2.44
• LOG S: -3.96
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 6