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

• ChemBase编号: 413762
• 分子式: C21H24N6O3S2
• 平均质量: 472.58366
• 单一同位素质量: 472.13513066
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1cnccc1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)Cc1cnn(c1)C
• InChI: InChI=1S/C21H24N6O3S2/c1-25-8-16(7-23-25)9-26-10-17(30-13-15-4-3-5-22-6-15)11-27(12-19(26)28)20(29)18-14-32-21(24-18)31-2/h3-8,14,17H,9-13H2,1-2H3
• InChIKey: ZAVCRODCFFNLKB-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)-1,3-thiazole-4-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.38547
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1869138
• LogD (pH = 7.4): 1.2463155
• Log P: 1.2471418
• 摩尔折射率: 134.415 cm^3
• 极化性: 46.876717 Å^3
• 极化表面积: 93.45 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: 7
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.34
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6