4-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 462158
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ncccc2)CC(C)C)cc(n[nH]1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)N1CC(OCc2ccccn2)CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C26H31N5O4/c1-18(2)13-30-14-20(35-17-19-8-6-7-11-27-19)15-31(16-25(30)32)26(33)23-12-22(28-29-23)21-9-4-5-10-24(21)34-3/h4-12,18,20H,13-17H2,1-3H3,(H,28,29)
• InChIKey: QWZMGVXMJQTXRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[5-(2-methoxyphenyl)-2H-pyrazole-3-carbonyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-isobutyl-4-{[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 9.143521
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1548188
• LogD (pH = 7.4): 2.155382
• Log P: 2.163063
• 摩尔折射率: 131.8447 cm^3
• 极化性: 51.728252 Å^3
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.16
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 6