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

• ChemBase编号: 484634
• 分子式: C24H23N5O2S
• 平均质量: 445.53672
• 单一同位素质量: 445.157246
• SMILES: n1(c(nnc1CNC(=O)c1ncccc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCCc2ccccc2)nnc1CNC(=O)c1ccccn1
• InChI: InChI=1S/C24H23N5O2S/c1-31-20-11-7-10-19(16-20)29-22(17-26-23(30)21-12-5-6-14-25-21)27-28-24(29)32-15-13-18-8-3-2-4-9-18/h2-12,14,16H,13,15,17H2,1H3,(H,26,30)
• InChIKey: CUIKFAYDCHHRGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}pyridine-2-carboxamide
• 别名: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.384593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8802133
• LogD (pH = 7.4): 3.8802443
• Log P: 3.8802447
• 摩尔折射率: 137.7206 cm^3
• 极化性: 48.698517 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 3.57
• LOG S: -7.06
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8