[(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(6-fluoroquinolin-2-yl)methyl]methylamine

• ChemBase编号: 432604
• 分子式: C18H19FN4
• 平均质量: 310.3686632
• 单一同位素质量: 310.15937485
• SMILES: c1([nH]nc(c1)CN(Cc1nc2c(cc(cc2)F)cc1)C)C1CC1
• Canonical SMILES: CN(Cc1n[nH]c(c1)C1CC1)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C18H19FN4/c1-23(11-16-9-18(22-21-16)12-2-3-12)10-15-6-4-13-8-14(19)5-7-17(13)20-15/h4-9,12H,2-3,10-11H2,1H3,(H,21,22)
• InChIKey: LRNUXAWYABJTSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(6-fluoroquinolin-2-yl)methyl]methylamine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(6-fluoroquinolin-2-yl)methyl]methylamine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-[(6-fluoroquinolin-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.07335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4172611
• LogD (pH = 7.4): 3.0132937
• Log P: 3.0299306
• 摩尔折射率: 88.3371 cm^3
• 极化性: 34.75771 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.97
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5