1-cyclopentyl-4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperazin-2-one

• ChemBase编号: 373049
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C21H26N4O4/c1-28-17-7-4-8-18(12-17)29-14-15-11-19(23-22-15)21(27)24-9-10-25(20(26)13-24)16-5-2-3-6-16/h4,7-8,11-12,16H,2-3,5-6,9-10,13-14H2,1H3,(H,22,23)
• InChIKey: XBFABQOZCYMADO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.072269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5919615
• LogD (pH = 7.4): 1.5910739
• Log P: 1.591974
• 摩尔折射率: 107.8061 cm^3
• 极化性: 40.976612 Å^3
• 极化表面积: 87.76 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.75
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5