N-[1-(2-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide

• ChemBase编号: 351757
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: n1(ncc(c1)NC(=O)CCC(=O)c1ccccc1)CC(=O)N1CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)Cn1ncc(c1)NC(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C27H31N5O4/c1-36-24-9-5-6-21(16-24)18-30-12-14-31(15-13-30)27(35)20-32-19-23(17-28-32)29-26(34)11-10-25(33)22-7-3-2-4-8-22/h2-9,16-17,19H,10-15,18,20H2,1H3,(H,29,34)
• InChIKey: NMIQTHVEGOEWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-[1-(2-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}-2-oxoethyl)pyrazol-4-yl]-4-oxo-4-phenylbutanamide
• 别名: N-(1-{2-[4-(3-methoxybenzyl)-1-piperazinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 11.81824
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.63479906
• LogD (pH = 7.4): 1.6886894
• Log P: 1.7502323
• 摩尔折射率: 149.3609 cm^3
• 极化性: 52.36181 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.71
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 9