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

• ChemBase编号: 606219
• 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)ccc(c2)C)N1C(Cc2cnccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N1CCCC1Cc1cccnc1
• InChI: InChI=1S/C25H25N5O/c1-17-7-8-23-21(11-17)22(13-24(28-23)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: LQVQWHNTIJWGHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-[2-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 6-methyl-2-(1-methylpyrazol-4-yl)-4-[2-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]quinoline
• 别名: 6-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): 3.5736704
• LogD (pH = 7.4): 3.662976
• Log P: 3.6642764
• 摩尔折射率: 131.9818 cm^3
• 极化性: 48.293575 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