2-[1-(3-methylpyridin-4-yl)-1H-pyrazol-4-yl]-4-(pyrrolidine-1-carbonyl)quinoline

• ChemBase编号: 392073
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: n1(ncc(c1)c1nc2c(c(C(=O)N3CCCC3)c1)cccc2)c1c(cncc1)C
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1cnn(c1)c1ccncc1C)N1CCCC1
• InChI: InChI=1S/C23H21N5O/c1-16-13-24-9-8-22(16)28-15-17(14-25-28)21-12-19(23(29)27-10-4-5-11-27)18-6-2-3-7-20(18)26-21/h2-3,6-9,12-15H,4-5,10-11H2,1H3
• InChIKey: AWPFEIZLGGHQFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylpyridin-4-yl)-1H-pyrazol-4-yl]-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 2-[1-(3-methylpyridin-4-yl)pyrazol-4-yl]-4-(pyrrolidine-1-carbonyl)quinoline
• 别名: 2-[1-(3-methylpyridin-4-yl)-1H-pyrazol-4-yl]-4-(pyrrolidin-1-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2758818
• LogD (pH = 7.4): 2.7052038
• Log P: 3.2493336
• 摩尔折射率: 112.4023 cm^3
• 极化性: 45.387283 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.98
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3