1-cyclopentyl-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 314294
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(C(=O)N2CCN(CC2)C2CCCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C17H28N4O/c1-3-8-21-14(2)16(13-18-21)17(22)20-11-9-19(10-12-20)15-6-4-5-7-15/h13,15H,3-12H2,1-2H3
• InChIKey: KCISPZFXZYTIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 1-cyclopentyl-4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazine
• 别名: 1-cyclopentyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.25111297
• LogD (pH = 7.4): 1.4681634
• Log P: 1.9798114
• 摩尔折射率: 100.7188 cm^3
• 极化性: 33.825203 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.91
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4