N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 588282
• 分子式: C25H25N5OS2
• 平均质量: 475.6289
• 单一同位素质量: 475.15005245
• SMILES: n1(c(nnc1CNC(=O)Cc1nc(sc1)c1ccccc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)Cc2csc(n2)c2ccccc2)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C25H25N5OS2/c1-3-12-30-22(28-29-25(30)33-16-19-9-7-8-18(2)13-19)15-26-23(31)14-21-17-32-24(27-21)20-10-5-4-6-11-20/h3-11,13,17H,1,12,14-16H2,2H3,(H,26,31)
• InChIKey: FCWTVAQSWGLIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• 别名: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.034781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.217193
• LogD (pH = 7.4): 5.2173653
• Log P: 5.2173686
• 摩尔折射率: 147.1277 cm^3
• 极化性: 52.190296 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -7.67
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 10