N,N-diethyl-1-[6-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 558717
• 分子式: C22H26FN5O
• 平均质量: 395.4731432
• 单一同位素质量: 395.2121387
• SMILES: c1(C(=O)N2CC(CC2)N(CC)CC)c2c(nc(c3cn(nc3)C)c1)ccc(c2)F
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cc(nc2c1cc(F)cc2)c1cnn(c1)C)CC
• InChI: InChI=1S/C22H26FN5O/c1-4-27(5-2)17-8-9-28(14-17)22(29)19-11-21(15-12-24-26(3)13-15)25-20-7-6-16(23)10-18(19)20/h6-7,10-13,17H,4-5,8-9,14H2,1-3H3
• InChIKey: DCQOGFIVMYMEIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[6-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-[6-fluoro-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]pyrrolidin-3-amine
• 别名: N,N-diethyl-1-{[6-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.63170254
• LogD (pH = 7.4): 0.7576049
• Log P: 2.712993
• 摩尔折射率: 122.818 cm^3
• 极化性: 44.488346 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 3.03
• LOG S: -4.67
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5