2-(1-ethyl-1H-pyrazol-4-yl)-4-[2-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 625563
• 分子式: C25H25N5O
• 平均质量: 411.4989
• 单一同位素质量: 411.20591045
• SMILES: C(=O)(c1cc(c2cn(nc2)CC)nc2c1cccc2)N1C(Cc2cnccc2)CCC1
• Canonical SMILES: CCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N1CCCC1Cc1cccnc1
• InChI: InChI=1S/C25H25N5O/c1-2-29-17-19(16-27-29)24-14-22(21-9-3-4-10-23(21)28-24)25(31)30-12-6-8-20(30)13-18-7-5-11-26-15-18/h3-5,7,9-11,14-17,20H,2,6,8,12-13H2,1H3
• InChIKey: HPXZUTLLVIBXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-pyrazol-4-yl)-4-[2-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 2-(1-ethylpyrazol-4-yl)-4-[2-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]quinoline
• 别名: 2-(1-ethyl-1H-pyrazol-4-yl)-4-{[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4170697
• LogD (pH = 7.4): 3.5063627
• Log P: 3.507663
• 摩尔折射率: 131.6892 cm^3
• 极化性: 48.375565 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: 3.04
• LOG S: -3.5
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5