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

• ChemBase编号: 525387
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: N1(C(=O)CN(Cc2cn(nc2)C)CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C22H31N5O2/c1-25-12-19(11-24-25)13-26-14-21(29-17-18-6-5-9-23-10-18)15-27(22(28)16-26)20-7-3-2-4-8-20/h5-6,9-12,20-21H,2-4,7-8,13-17H2,1H3
• InChIKey: IYHKIXRCJWOGNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.71854293
• LogD (pH = 7.4): 1.5769851
• Log P: 1.6082333
• 摩尔折射率: 123.4189 cm^3
• 极化性: 43.497135 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.34
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6