4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazine-2-carboxylic acid

• ChemBase编号: 348124
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C15H24N4O2/c20-15(21)13-10-19(7-6-16-13)9-12-8-17-18-14(12)11-4-2-1-3-5-11/h8,11,13,16H,1-7,9-10H2,(H,17,18)(H,20,21)
• InChIKey: FDNLDRSCSDDXNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazine-2-carboxylic acid
• 别名: 4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.54068357
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.86846316
• LogD (pH = 7.4): -0.87085444
• Log P: -0.8666382
• 摩尔折射率: 80.6671 cm^3
• 极化性: 31.270372 Å^3
• 极化表面积: 81.25 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: 5
• 质子供体: 3
• Log P: 1.74
• LOG S: -4.89
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4