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

• ChemBase编号: 373951
• 分子式: C27H26F3N5O2
• 平均质量: 509.5228496
• 单一同位素质量: 509.20385976
• SMILES: c1(c(=O)[nH]c(cc1)CN(C(c1n[nH]c(c1)c1ccccc1)C)C)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN(C(c1n[nH]c(c1)c1ccccc1)C)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C27H26F3N5O2/c1-17(23-14-24(34-33-23)19-8-4-3-5-9-19)35(2)16-21-11-12-22(26(37)32-21)25(36)31-15-18-7-6-10-20(13-18)27(28,29)30/h3-14,17H,15-16H2,1-2H3,(H,31,36)(H,32,37)(H,33,34)
• InChIKey: PWRQGTROBCUBKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.144751
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7835503
• LogD (pH = 7.4): 3.6911068
• Log P: 3.733189
• 摩尔折射率: 137.7998 cm^3
• 极化性: 51.58855 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.3
• LOG S: -7.62
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 8