1-(oxolan-2-ylmethyl)-4-(3-propyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 506299
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(C(=O)N2CCN(CC3OCCC3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C16H26N4O2/c1-2-4-13-11-15(18-17-13)16(21)20-8-6-19(7-9-20)12-14-5-3-10-22-14/h11,14H,2-10,12H2,1H3,(H,17,18)
• InChIKey: NIPRHDODPIXVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-4-(3-propyl-1H-pyrazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(oxolan-2-ylmethyl)-4-(5-propyl-2H-pyrazole-3-carbonyl)piperazine
• 别名: 1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-4-(tetrahydro-2-furanylmethyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.767239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2810958
• LogD (pH = 7.4): 0.93848866
• Log P: 1.0376066
• 摩尔折射率: 86.6189 cm^3
• 极化性: 32.77225 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.56
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5