N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 589808
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1(C(C(=O)NCCCN2CCN(CC2)C)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCCN1CCN(CC1)C
• InChI: InChI=1S/C15H27N5O/c1-3-14(20-9-5-7-17-20)15(21)16-6-4-8-19-12-10-18(2)11-13-19/h5,7,9,14H,3-4,6,8,10-13H2,1-2H3,(H,16,21)
• InChIKey: CRWRHZQDBMCRDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[3-(4-methylpiperazin-1-yl)propyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-[3-(4-methyl-1-piperazinyl)propyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.517004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5664065
• LogD (pH = 7.4): -0.8145214
• Log P: 0.3128331
• 摩尔折射率: 95.7174 cm^3
• 极化性: 32.766678 Å^3
• 极化表面积: 53.4 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: 1
• Log P: -0.38
• LOG S: -2.33
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7