N-(1-benzothiophen-5-ylmethyl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 606697
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: n1(c(nnc1)CCC(=O)NCc1cc2c(scc2)cc1)C
• Canonical SMILES: O=C(CCc1nncn1C)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C15H16N4OS/c1-19-10-17-18-14(19)4-5-15(20)16-9-11-2-3-13-12(8-11)6-7-21-13/h2-3,6-8,10H,4-5,9H2,1H3,(H,16,20)
• InChIKey: UFMMMFYXFQIWNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• 别名: N-(1-benzothien-5-ylmethyl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.349904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0829852
• LogD (pH = 7.4): 1.0831568
• Log P: 1.0831591
• 摩尔折射率: 84.1313 cm^3
• 极化性: 32.34816 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.42
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5