N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 779032
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: n1c(n[nH]c1C)CNC(=O)CC1N(Cc2sccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H20N6O2S/c1-10-18-13(20-19-10)8-17-14(22)7-12-15(23)16-4-5-21(12)9-11-3-2-6-24-11/h2-3,6,12H,4-5,7-9H2,1H3,(H,16,23)(H,17,22)(H,18,19,20)
• InChIKey: OGYOGJIDZXEIQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.046156
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9246506
• LogD (pH = 7.4): -0.036902428
• Log P: 0.012547916
• 摩尔折射率: 90.9988 cm^3
• 极化性: 34.300312 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.56
• LOG S: -1.72
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6