4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 316508
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(=O)N(CC(C1)OCc1ccncc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C26H31N5O4/c1-19-12-20(2)31(28-19)17-26(33)30-15-24(35-18-22-8-10-27-11-9-22)14-29(25(32)16-30)13-21-4-6-23(34-3)7-5-21/h4-12,24H,13-18H2,1-3H3
• InChIKey: IHQZUUNNYFLPNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-(4-methoxybenzyl)-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.399101
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7767473
• LogD (pH = 7.4): 0.88212943
• Log P: 0.8836922
• 摩尔折射率: 142.3792 cm^3
• 极化性: 50.433754 Å^3
• 极化表面积: 89.79 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: 7
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.41
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7