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

• ChemBase编号: 495435
• 分子式: C25H29N5O3S
• 平均质量: 479.59446
• 单一同位素质量: 479.19911081
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1ccncc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)Cc1cnn(c1)C
• InChI: InChI=1S/C25H29N5O3S/c1-28-13-21(12-27-28)14-29-15-22(33-18-20-7-9-26-10-8-20)16-30(17-25(29)32)24(31)11-19-3-5-23(34-2)6-4-19/h3-10,12-13,22H,11,14-18H2,1-2H3
• InChIKey: URXRWKROLVQTRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.399876
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3939061
• LogD (pH = 7.4): 1.4968821
• Log P: 1.498414
• 摩尔折射率: 144.1567 cm^3
• 极化性: 51.024864 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.59
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7