N-(1-{2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide

• ChemBase编号: 523929
• 分子式: C25H27N5O4S
• 平均质量: 493.57798
• 单一同位素质量: 493.17837537
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)Cn1ncc(c1)NC(=O)CSc1ccccc1
• InChI: InChI=1S/C25H27N5O4S/c1-34-21-7-5-6-19(14-21)25(33)29-12-10-28(11-13-29)24(32)17-30-16-20(15-26-30)27-23(31)18-35-22-8-3-2-4-9-22/h2-9,14-16H,10-13,17-18H2,1H3,(H,27,31)
• InChIKey: SDNOGIOYGLTUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-(1-{2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• 别名: N-(1-{2-[4-(3-methoxybenzoyl)-1-piperazinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.537802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5191667
• LogD (pH = 7.4): 1.519154
• Log P: 1.5191842
• 摩尔折射率: 147.385 cm^3
• 极化性: 51.16087 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.97
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 7