1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 670814
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(C(=O)N2CCC(=O)NCC2C)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C18H22N4O4/c1-12-10-19-17(23)7-8-22(12)18(24)14-9-13(20-21-14)11-26-16-6-4-3-5-15(16)25-2/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: BZBWLQAPXWOXQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 10.078065
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6671714
• LogD (pH = 7.4): 0.66629565
• Log P: 0.6671839
• 摩尔折射率: 95.6144 cm^3
• 极化性: 36.196747 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.54
• LOG S: -1.81
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 5