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

• ChemBase编号: 458196
• 分子式: C26H20FN5OS
• 平均质量: 469.5333032
• 单一同位素质量: 469.13725951
• SMILES: n1(c(nnc1CNC(=O)c1c2c(ccc1)cccc2)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)c2cccc3c2cccc3)nnc1SCc1ccncc1
• InChI: InChI=1S/C26H20FN5OS/c27-20-8-10-21(11-9-20)32-24(30-31-26(32)34-17-18-12-14-28-15-13-18)16-29-25(33)23-7-3-5-19-4-1-2-6-22(19)23/h1-15H,16-17H2,(H,29,33)
• InChIKey: ICYPQXFLONNTPM-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}naphthalene-1-carboxamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}naphthalene-1-carboxamide
• 别名: N-({4-(4-fluorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.195477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3836884
• LogD (pH = 7.4): 4.493924
• Log P: 4.495583
• 摩尔折射率: 143.541 cm^3
• 极化性: 51.56476 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -7.82
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7