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

• ChemBase编号: 378175
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)CC(=O)N(CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1cccnc1)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C27H31N5O3/c33-26-19-30(27(34)22-9-11-24(12-10-22)32-15-5-14-29-32)17-25(35-20-21-6-4-13-28-16-21)18-31(26)23-7-2-1-3-8-23/h4-6,9-16,23,25H,1-3,7-8,17-20H2
• InChIKey: URJXHJNSHVOWES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402088
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5625827
• LogD (pH = 7.4): 2.6219614
• Log P: 2.6227875
• 摩尔折射率: 133.2063 cm^3
• 极化性: 51.471157 Å^3
• 极化表面积: 80.56 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: 4.45
• LOG S: -4.43
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6