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

• ChemBase编号: 577267
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: N1(C(=O)CC2=CCCCC2)CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1ccncc1
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C24H31N5O3/c1-27-13-21(12-26-27)14-28-15-22(32-18-20-7-9-25-10-8-20)16-29(17-24(28)31)23(30)11-19-5-3-2-4-6-19/h5,7-10,12-13,22H,2-4,6,11,14-18H2,1H3
• InChIKey: FWQOBMNKOQRQCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.399883
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8278732
• LogD (pH = 7.4): 0.9308493
• Log P: 0.93238133
• 摩尔折射率: 133.3032 cm^3
• 极化性: 46.633404 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: 2.58
• LOG S: -3.19
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7