4-(1-benzyl-1H-pyrazole-4-carbonyl)-1-cyclohexyl-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 473583
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccncc2)C2CCCCC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C28H33N5O3/c34-27-20-31(28(35)24-15-30-32(17-24)16-22-7-3-1-4-8-22)18-26(36-21-23-11-13-29-14-12-23)19-33(27)25-9-5-2-6-10-25/h1,3-4,7-8,11-15,17,25-26H,2,5-6,9-10,16,18-21H2
• InChIKey: YHSYONSJXCUSKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402025
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.584863
• LogD (pH = 7.4): 2.6877708
• Log P: 2.689302
• 摩尔折射率: 148.3606 cm^3
• 极化性: 52.567497 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: 4.32
• LOG S: -4.46
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7