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

• ChemBase编号: 842435
• 分子式: C25H25N5O
• 平均质量: 411.4989
• 单一同位素质量: 411.20591045
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)cc(cc2)C)N1C(Cc2cnccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1CCCC1Cc1cccnc1)c1cnn(c1)C
• InChI: InChI=1S/C25H25N5O/c1-17-7-8-21-22(13-23(28-24(21)11-17)19-15-27-29(2)16-19)25(31)30-10-4-6-20(30)12-18-5-3-9-26-14-18/h3,5,7-9,11,13-16,20H,4,6,10,12H2,1-2H3
• InChIKey: XLIQLOSRMYWJJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-[2-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 7-methyl-2-(1-methylpyrazol-4-yl)-4-[2-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]quinoline
• 别名: 7-methyl-2-(1-methyl-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): 3.5736318
• LogD (pH = 7.4): 3.6629753
• Log P: 3.6642764
• 摩尔折射率: 131.9818 cm^3
• 极化性: 48.293808 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.47
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4