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

• ChemBase编号: 713853
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: n1(c(nnc1CNC(=O)Cc1cn(cc1)C)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)Cc2ccn(c2)C)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C21H25N5OS/c1-4-9-26-19(13-22-20(27)12-17-8-10-25(3)14-17)23-24-21(26)28-15-18-7-5-6-16(2)11-18/h4-8,10-11,14H,1,9,12-13,15H2,2-3H3,(H,22,27)
• InChIKey: BEDCEWIVQDBIGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.271362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4514894
• LogD (pH = 7.4): 3.4515142
• Log P: 3.4515152
• 摩尔折射率: 116.8452 cm^3
• 极化性: 43.607002 Å^3
• 极化表面积: 64.74 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: 1.34
• LOG S: -6.23
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 9