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

• ChemBase编号: 599590
• 分子式: C27H24N6O2S
• 平均质量: 496.58346
• 单一同位素质量: 496.16814504
• SMILES: n1(c(nnc1CNC(=O)c1c(noc1C)c1ccccc1)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C27H24N6O2S/c1-19-24(25(32-35-19)22-10-6-3-7-11-22)26(34)29-16-23-30-31-27(36-18-21-12-14-28-15-13-21)33(23)17-20-8-4-2-5-9-20/h2-15H,16-18H2,1H3,(H,29,34)
• InChIKey: AQRJKQJTYNKWGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-({4-benzyl-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: 13.679105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9151943
• LogD (pH = 7.4): 4.025442
• Log P: 4.0271015
• 摩尔折射率: 142.746 cm^3
• 极化性: 54.197754 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: 1.81
• LOG S: -7.6
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 9