[(3,5-dimethyl-1H-pyrazol-4-yl)methyl][(7-fluoro-2-methylquinolin-4-yl)methyl]methylamine

• ChemBase编号: 506235
• 分子式: C18H21FN4
• 平均质量: 312.3845432
• 单一同位素质量: 312.17502491
• SMILES: c1(c([nH]nc1C)C)CN(Cc1c2c(nc(c1)C)cc(cc2)F)C
• Canonical SMILES: CN(Cc1cc(C)nc2c1ccc(c2)F)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H21FN4/c1-11-7-14(16-6-5-15(19)8-18(16)20-11)9-23(4)10-17-12(2)21-22-13(17)3/h5-8H,9-10H2,1-4H3,(H,21,22)
• InChIKey: AVJKBSOOCNNVOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl][(7-fluoro-2-methylquinolin-4-yl)methyl]methylamine
• IUPAC传统名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl][(7-fluoro-2-methylquinolin-4-yl)methyl]methylamine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(7-fluoro-2-methyl-4-quinolinyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.047305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.004652376
• LogD (pH = 7.4): 1.7700319
• Log P: 2.705958
• 摩尔折射率: 91.3711 cm^3
• 极化性: 35.329563 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.52
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4