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

• ChemBase编号: 852291
• 分子式: C26H25ClN4O2S
• 平均质量: 493.0203
• 单一同位素质量: 492.13867474
• SMILES: n1(c(nnc1SCc1ccc(cc1)OC)C(NC(=O)c1cc(Cl)ccc1)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)CSc1nnc(n1C)C(NC(=O)c1cccc(c1)Cl)Cc1ccccc1
• InChI: InChI=1S/C26H25ClN4O2S/c1-31-24(29-30-26(31)34-17-19-11-13-22(33-2)14-12-19)23(15-18-7-4-3-5-8-18)28-25(32)20-9-6-10-21(27)16-20/h3-14,16,23H,15,17H2,1-2H3,(H,28,32)
• InChIKey: JBQOQJGSLDBOEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.481383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.594558
• LogD (pH = 7.4): 5.594582
• Log P: 5.5945826
• 摩尔折射率: 139.3153 cm^3
• 极化性: 52.61419 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -7.76
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8