N-{1-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]-1H-pyrazol-4-yl}thiophene-3-carboxamide

• ChemBase编号: 473639
• 分子式: C20H19N5O3S
• 平均质量: 409.46156
• 单一同位素质量: 409.12086049
• SMILES: N1(C(=O)CN(C(=O)Cn2ncc(c2)NC(=O)c2cscc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)Cn1ncc(c1)NC(=O)c1cscc1
• InChI: InChI=1S/C20H19N5O3S/c26-18(23-7-8-25(19(27)12-23)17-4-2-1-3-5-17)13-24-11-16(10-21-24)22-20(28)15-6-9-29-14-15/h1-6,9-11,14H,7-8,12-13H2,(H,22,28)
• InChIKey: OAJRNSYHAXBTEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]-1H-pyrazol-4-yl}thiophene-3-carboxamide
• IUPAC传统名: N-{1-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrazol-4-yl}thiophene-3-carboxamide
• 别名: N-{1-[2-oxo-2-(3-oxo-4-phenyl-1-piperazinyl)ethyl]-1H-pyrazol-4-yl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.239312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99663484
• LogD (pH = 7.4): 0.996651
• Log P: 0.99665177
• 摩尔折射率: 120.8097 cm^3
• 极化性: 40.798695 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.35
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5