1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 545146
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CCC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCC(=O)N(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C24H28N4O2/c1-18-4-3-5-19(14-18)16-28-13-12-27(11-10-23(28)29)17-21-15-25-26-24(21)20-6-8-22(30-2)9-7-20/h3-9,14-15H,10-13,16-17H2,1-2H3,(H,25,26)
• InChIKey: NLFNUAYWIHJGHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(3-methylbenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.527588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7797693
• LogD (pH = 7.4): 2.5503147
• Log P: 3.5160062
• 摩尔折射率: 119.5999 cm^3
• 极化性: 46.87389 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -1.61
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5