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

• ChemBase编号: 390515
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: N1(C(=O)CN(C(=O)CCc2cn(nc2)C)CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C24H33N5O3/c1-27-14-19(13-26-27)9-10-23(30)28-15-22(32-18-20-6-5-11-25-12-20)16-29(24(31)17-28)21-7-3-2-4-8-21/h5-6,11-14,21-22H,2-4,7-10,15-18H2,1H3
• InChIKey: FKASPFKJMOUVOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.414835
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3293122
• LogD (pH = 7.4): 1.3887364
• Log P: 1.389563
• 摩尔折射率: 132.4004 cm^3
• 极化性: 46.87998 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: 2.36
• LOG S: -3.07
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7