8-methyl-4-[3-(morpholin-4-yl)pyrrolidine-1-carbonyl]-2-(1H-pyrazol-4-yl)quinoline

• ChemBase编号: 789266
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(C(=O)N2CC(N3CCOCC3)CC2)c2c(nc(c3c[nH]nc3)c1)c(ccc2)C
• Canonical SMILES: O=C(c1cc(nc2c1cccc2C)c1c[nH]nc1)N1CCC(C1)N1CCOCC1
• InChI: InChI=1S/C22H25N5O2/c1-15-3-2-4-18-19(11-20(25-21(15)18)16-12-23-24-13-16)22(28)27-6-5-17(14-27)26-7-9-29-10-8-26/h2-4,11-13,17H,5-10,14H2,1H3,(H,23,24)
• InChIKey: UZVAJZLIDYGGET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-4-[3-(morpholin-4-yl)pyrrolidine-1-carbonyl]-2-(1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 8-methyl-4-[3-(morpholin-4-yl)pyrrolidine-1-carbonyl]-2-(1H-pyrazol-4-yl)quinoline
• 别名: 8-methyl-4-[(3-morpholin-4-ylpyrrolidin-1-yl)carbonyl]-2-(1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• Acid pKa: 12.384152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0006672
• LogD (pH = 7.4): 1.9779997
• Log P: 2.02792
• 摩尔折射率: 112.0041 cm^3
• 极化性: 44.817646 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.68
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3