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

• ChemBase编号: 592340
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: n1(c(nnc1CNC(=O)CC)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: CCC(=O)NCc1nnc(n1c1cccc(c1)OC)SCCc1ccccc1
• InChI: InChI=1S/C21H24N4O2S/c1-3-20(26)22-15-19-23-24-21(28-13-12-16-8-5-4-6-9-16)25(19)17-10-7-11-18(14-17)27-2/h4-11,14H,3,12-13,15H2,1-2H3,(H,22,26)
• InChIKey: RGOULYYBBFRTLR-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}propanamide
• IUPAC传统名: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}propanamide
• 别名: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.318423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5584135
• LogD (pH = 7.4): 3.5584276
• Log P: 3.5584283
• 摩尔折射率: 124.2059 cm^3
• 极化性: 43.897427 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.66
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7