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

• ChemBase编号: 517057
• 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)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C18H22N4O4/c1-12-10-19-17(23)6-7-22(12)18(24)16-8-13(20-21-16)11-26-15-5-3-4-14(9-15)25-2/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: GTUDOQULUVSOQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0781145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6671714
• LogD (pH = 7.4): 0.66629577
• Log P: 0.6671839
• 摩尔折射率: 95.6144 cm^3
• 极化性: 36.195286 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: -1.57
• LOG S: -1.78
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 5