N-[3-(4-methylpiperazin-1-yl)butyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 555304
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCCC(N1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)C(CCNC(=O)Cn1nc(c(c1C)C)C)C
• InChI: InChI=1S/C17H31N5O/c1-13(21-10-8-20(5)9-11-21)6-7-18-17(23)12-22-16(4)14(2)15(3)19-22/h13H,6-12H2,1-5H3,(H,18,23)
• InChIKey: QUECXCQRACTPNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methylpiperazin-1-yl)butyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[3-(4-methylpiperazin-1-yl)butyl]-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-[3-(4-methylpiperazin-1-yl)butyl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.678097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4925025
• LogD (pH = 7.4): -0.7633797
• Log P: 0.4824744
• 摩尔折射率: 105.9007 cm^3
• 极化性: 36.212555 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.95
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6