4-{[4-(oxan-4-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 788762
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(c(CN2CCN(C3CCOCC3)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C14H22N4O3/c19-14(20)13-11(9-15-16-13)10-17-3-5-18(6-4-17)12-1-7-21-8-2-12/h9,12H,1-8,10H2,(H,15,16)(H,19,20)
• InChIKey: TUWBDTDMLJUBHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(oxan-4-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[4-(oxan-4-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.118322
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6614964
• LogD (pH = 7.4): -2.6761794
• Log P: -2.6609
• 摩尔折射率: 79.6979 cm^3
• 极化性: 30.220837 Å^3
• 极化表面积: 81.69 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: 6
• 质子供体: 2
• Log P: 0.35
• LOG S: -1.65
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4