1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[2-(methylsulfanyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 539002
• 分子式: C19H25N5O3S
• 平均质量: 403.4985
• 单一同位素质量: 403.16781069
• SMILES: N1(C(=O)CN(C(=O)CSC)CC(C1)OCc1cnccc1)Cc1cn(nc1)C
• Canonical SMILES: CSCC(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H25N5O3S/c1-22-8-16(7-21-22)9-23-10-17(27-13-15-4-3-5-20-6-15)11-24(12-18(23)25)19(26)14-28-2/h3-8,17H,9-14H2,1-2H3
• InChIKey: IEHHJHNCYQNVEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[2-(methylsulfanyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(methylsulfanyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[(methylthio)acetyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.399189
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.41079614
• LogD (pH = 7.4): -0.35139462
• Log P: -0.35056826
• 摩尔折射率: 119.1561 cm^3
• 极化性: 41.486927 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 1.24
• LOG S: -0.85
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6