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

• ChemBase编号: 313341
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(=O)N(CC(C1)OCc1ccncc1)Cc1ccc(cc1)OC
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C26H31N5O4/c1-4-21-13-24(29(2)28-21)26(33)31-16-23(35-18-20-9-11-27-12-10-20)15-30(25(32)17-31)14-19-5-7-22(34-3)8-6-19/h5-13,23H,4,14-18H2,1-3H3
• InChIKey: HRTZHMJWUIHPDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.386826
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3797473
• LogD (pH = 7.4): 1.4827353
• Log P: 1.4842675
• 摩尔折射率: 142.9055 cm^3
• 极化性: 50.226852 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: 2.83
• LOG S: -4.25
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6