N-butyl-N-[(5-methylthiophen-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)benzamide

• ChemBase编号: 571043
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: C(=O)(c1c(c2ncn[nH]2)cccc1)N(Cc1sc(cc1)C)CCCC
• Canonical SMILES: CCCCN(C(=O)c1ccccc1c1[nH]ncn1)Cc1ccc(s1)C
• InChI: InChI=1S/C19H22N4OS/c1-3-4-11-23(12-15-10-9-14(2)25-15)19(24)17-8-6-5-7-16(17)18-20-13-21-22-18/h5-10,13H,3-4,11-12H2,1-2H3,(H,20,21,22)
• InChIKey: CSPAYRKLYKWJOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(5-methylthiophen-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)benzamide
• IUPAC传统名: N-butyl-N-[(5-methylthiophen-2-yl)methyl]-2-(2H-1,2,4-triazol-3-yl)benzamide
• 别名: N-butyl-N-[(5-methyl-2-thienyl)methyl]-2-(1H-1,2,4-triazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.120638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.519702
• LogD (pH = 7.4): 4.4471574
• Log P: 4.5207872
• 摩尔折射率: 113.3253 cm^3
• 极化性: 38.569016 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.45
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7