N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase编号: 349873
• 分子式: C14H17N7OS
• 平均质量: 331.39608
• 单一同位素质量: 331.1215292
• SMILES: n1nc2c(n1CCNC(=O)CSc1nc(n[nH]1)CC)cccc2
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C14H17N7OS/c1-2-12-16-14(19-18-12)23-9-13(22)15-7-8-21-11-6-4-3-5-10(11)17-20-21/h3-6H,2,7-9H2,1H3,(H,15,22)(H,16,18,19)
• InChIKey: LHQSKSUIHCLPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC传统名: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.246377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8833436
• LogD (pH = 7.4): 1.828018
• Log P: 1.8841145
• 摩尔折射率: 100.6592 cm^3
• 极化性: 34.550743 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.08
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7