6-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-N-(9H-fluoren-9-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 469135
• 分子式: C27H27N5O2
• 平均质量: 453.53558
• 单一同位素质量: 453.21647513
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1c([nH]nc1C)C)C)C(=O)NC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1ccc(c(=O)[nH]1)C(=O)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H27N5O2/c1-16-24(17(2)31-30-16)15-32(3)14-18-12-13-23(26(33)28-18)27(34)29-25-21-10-6-4-8-19(21)20-9-5-7-11-22(20)25/h4-13,25H,14-15H2,1-3H3,(H,28,33)(H,29,34)(H,30,31)
• InChIKey: ZKBRUSYWAXWQPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-N-(9H-fluoren-9-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-N-(9H-fluoren-9-yl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-N-9H-fluoren-9-yl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.166857
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9571756
• LogD (pH = 7.4): 2.292026
• Log P: 2.4270291
• 摩尔折射率: 135.9429 cm^3
• 极化性: 51.623463 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.78
• LOG S: -6.33
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 6