N-[4-({[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 683194
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: n1[nH]c(cn1)SCCNC(=O)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C16H21N5O2S/c1-2-3-14(22)19-13-6-4-12(5-7-13)10-15(23)17-8-9-24-16-11-18-21-20-16/h4-7,11H,2-3,8-10H2,1H3,(H,17,23)(H,19,22)(H,18,20,21)
• InChIKey: UYRRNPCEKDXHRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]carbamoyl}methyl)phenyl]butanamide
• 别名: N-[4-(2-oxo-2-{[2-(1H-1,2,3-triazol-5-ylthio)ethyl]amino}ethyl)phenyl]butanamide

理论计算性质

JChem

• Acid pKa: 7.563879
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5897504
• LogD (pH = 7.4): 1.3738393
• Log P: 1.5933942
• 摩尔折射率: 96.5242 cm^3
• 极化性: 36.07042 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 1.26
• LOG S: -2.81
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 9