N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase编号: 430556
• 分子式: C28H24N4O2S
• 平均质量: 480.58076
• 单一同位素质量: 480.16199703
• SMILES: n1(c(nnc1CNC(=O)c1c2c(ccc1)cccc2)SCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2cccc3c2cccc3)nnc1SCc1ccccc1
• InChI: InChI=1S/C28H24N4O2S/c1-34-23-16-14-22(15-17-23)32-26(30-31-28(32)35-19-20-8-3-2-4-9-20)18-29-27(33)25-13-7-11-21-10-5-6-12-24(21)25/h2-17H,18-19H2,1H3,(H,29,33)
• InChIKey: WMYIGCFJTHIZIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC传统名: N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}naphthalene-1-carboxamide
• 别名: N-{[5-(benzylthio)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.1954775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4128685
• LogD (pH = 7.4): 5.4128823
• Log P: 5.4128823
• 摩尔折射率: 151.9447 cm^3
• 极化性: 55.37468 Å^3
• 极化表面积: 69.04 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: 4.62
• LOG S: -8.02
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7