N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-4-phenylbenzamide

• ChemBase编号: 425047
• 分子式: C28H22FN5OS
• 平均质量: 495.5705832
• 单一同位素质量: 495.15290957
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)c1ccccc1)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)c2ccc(cc2)c2ccccc2)nnc1SCc1ccncc1
• InChI: InChI=1S/C28H22FN5OS/c29-24-10-12-25(13-11-24)34-26(32-33-28(34)36-19-20-14-16-30-17-15-20)18-31-27(35)23-8-6-22(7-9-23)21-4-2-1-3-5-21/h1-17H,18-19H2,(H,31,35)
• InChIKey: ZMBMTGHQINMDCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-4-phenylbenzamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-4-phenylbenzamide
• 别名: N-({4-(4-fluorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.712684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.041437
• LogD (pH = 7.4): 5.1516724
• Log P: 5.1533318
• 摩尔折射率: 152.227 cm^3
• 极化性: 55.0094 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.99
• LOG S: -8.78
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8