6-fluoro-N-methyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 842423
• 分子式: C23H22FN5O
• 平均质量: 403.4520832
• 单一同位素质量: 403.18083857
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N(Cc3cnccc3)C)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnn(c1)C(C)C)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C23H22FN5O/c1-15(2)29-14-17(12-26-29)22-10-20(19-9-18(24)6-7-21(19)27-22)23(30)28(3)13-16-5-4-8-25-11-16/h4-12,14-15H,13H2,1-3H3
• InChIKey: NQBNODINDTZMHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-(1-isopropylpyrazol-4-yl)-N-methyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• 别名: 6-fluoro-2-(1-isopropyl-1H-pyrazol-4-yl)-N-methyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.240403
• LogD (pH = 7.4): 3.3117042
• Log P: 3.3127143
• 摩尔折射率: 124.3582 cm^3
• 极化性: 45.017403 Å^3
• 极化表面积: 63.91 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: 2.98
• LOG S: -3.39
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5