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

• ChemBase编号: 520418
• 分子式: C23H26N6O3S
• 平均质量: 466.55594
• 单一同位素质量: 466.17870972
• SMILES: N1(C(=O)c2c(nccc2)SC)CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1ccncc1
• Canonical SMILES: CSc1ncccc1C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)Cc1cnn(c1)C
• InChI: InChI=1S/C23H26N6O3S/c1-27-11-18(10-26-27)12-28-13-19(32-16-17-5-8-24-9-6-17)14-29(15-21(28)30)23(31)20-4-3-7-25-22(20)33-2/h3-11,19H,12-16H2,1-2H3
• InChIKey: DXINFHLZZBDMOZ-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)pyridine-3-carbonyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(methylsulfanyl)pyridine-3-carbonyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-{[2-(methylthio)-3-pyridinyl]carbonyl}-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.387503
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.79025257
• LogD (pH = 7.4): 0.89349836
• Log P: 0.8950338
• 摩尔折射率: 138.2619 cm^3
• 极化性: 48.119476 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: 1.65
• LOG S: -2.63
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6