5-methyl-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 630045
• 分子式: C24H26N6O2S
• 平均质量: 462.56724
• 单一同位素质量: 462.1837951
• SMILES: n1(c(nnc1CNC(=O)c1c(noc1C)c1ccccc1)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2c(C)onc2c2ccccc2)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C24H26N6O2S/c1-16(2)14-30-20(27-28-24(30)33-15-18-9-11-25-12-10-18)13-26-23(31)21-17(3)32-29-22(21)19-7-5-4-6-8-19/h4-12,16H,13-15H2,1-3H3,(H,26,31)
• InChIKey: POQGDDPHNCSUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-({4-isobutyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-5-methyl-3-phenyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.681001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4350226
• LogD (pH = 7.4): 3.545272
• Log P: 3.5469315
• 摩尔折射率: 131.8776 cm^3
• 极化性: 50.12753 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.7
• LOG S: -5.69
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 8