N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 314903
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: c1(n(c(cn1)CNC(=O)C(n1nccc1)CC)C)SC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C13H19N5OS/c1-4-11(18-7-5-6-16-18)12(19)14-8-10-9-15-13(20-3)17(10)2/h5-7,9,11H,4,8H2,1-3H3,(H,14,19)
• InChIKey: YFBHNEOFNWQMQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-(pyrazol-1-yl)butanamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.288078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3543881
• LogD (pH = 7.4): 1.4478936
• Log P: 1.4492567
• 摩尔折射率: 91.3566 cm^3
• 极化性: 30.643724 Å^3

Provided by Chembridge

• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.9