1-cyclohexyl-4-(1H-pyrazol-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 479060
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(=O)CN(Cc2c[nH]nc2)CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)Cc1cn[nH]c1
• InChI: InChI=1S/C21H29N5O2/c27-21-15-25(12-17-10-23-24-11-17)13-20(28-16-18-6-4-5-9-22-18)14-26(21)19-7-2-1-3-8-19/h4-6,9-11,19-20H,1-3,7-8,12-16H2,(H,23,24)
• InChIKey: FWDSDHRIHFLMEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(1H-pyrazol-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-(1H-pyrazol-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-(1H-pyrazol-4-ylmethyl)-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.017935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8313849
• LogD (pH = 7.4): 1.542691
• Log P: 1.5660292
• 摩尔折射率: 107.6807 cm^3
• 极化性: 41.73855 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.9
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6