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

• ChemBase编号: 521511
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: n1(ncc(c1)NC(=O)CCC(=O)c1ccccc1)CC(=O)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)Cn1ncc(c1)NC(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C26H29N5O4/c1-35-23-9-5-8-22(16-23)29-12-14-30(15-13-29)26(34)19-31-18-21(17-27-31)28-25(33)11-10-24(32)20-6-3-2-4-7-20/h2-9,16-18H,10-15,19H2,1H3,(H,28,33)
• InChIKey: WVQRALHPHGIPTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.818238
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9165268
• LogD (pH = 7.4): 1.9168591
• Log P: 1.9168794
• 摩尔折射率: 145.2468 cm^3
• 极化性: 50.146305 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -5.06
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 8