N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 854675
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N(Cc2c(ccs2)C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cn1)Cc1sccc1C
• InChI: InChI=1S/C16H16N4OS/c1-11-7-8-22-14(11)9-20(2)16(21)13-5-3-12(4-6-13)15-17-10-18-19-15/h3-8,10H,9H2,1-2H3,(H,17,18,19)
• InChIKey: DBGLEFJKKWZIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-methyl-N-[(3-methyl-2-thienyl)methyl]-4-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.4404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3485458
• LogD (pH = 7.4): 3.344771
• Log P: 3.3486373
• 摩尔折射率: 99.7461 cm^3
• 极化性: 33.046944 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.42
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4