2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 777969
• 分子式: C21H23N5O2S
• 平均质量: 409.50462
• 单一同位素质量: 409.157246
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(n[nH]c1)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H23N5O2S/c27-19(23-12-16-13-24-25-20(16)15-5-2-1-3-6-15)11-18-21(28)22-8-9-26(18)14-17-7-4-10-29-17/h1-7,10,13,18H,8-9,11-12,14H2,(H,22,28)(H,23,27)(H,24,25)
• InChIKey: YVMKKCJOKXGORM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• 别名: 2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.770195
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.96347517
• LogD (pH = 7.4): 1.9102201
• Log P: 1.9561343
• 摩尔折射率: 112.6375 cm^3
• 极化性: 44.269646 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.36
• LOG S: -1.75
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7