N-[(2-chlorophenyl)methyl]-6-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 432409
• 分子式: C26H26ClN5O2
• 平均质量: 475.96994
• 单一同位素质量: 475.17750278
• SMILES: c1(c(=O)[nH]c(cc1)CN(C(c1n[nH]c(c1)c1ccccc1)C)C)C(=O)NCc1c(Cl)cccc1
• Canonical SMILES: CN(C(c1n[nH]c(c1)c1ccccc1)C)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C26H26ClN5O2/c1-17(23-14-24(31-30-23)18-8-4-3-5-9-18)32(2)16-20-12-13-21(26(34)29-20)25(33)28-15-19-10-6-7-11-22(19)27/h3-14,17H,15-16H2,1-2H3,(H,28,33)(H,29,34)(H,30,31)
• InChIKey: QZFBVSJZDRYVOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.144927
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5097463
• LogD (pH = 7.4): 3.4173033
• Log P: 3.4593852
• 摩尔折射率: 136.6309 cm^3
• 极化性: 52.52182 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.13
• LOG S: -6.64
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 8