4-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 356388
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(OCCC1)CN1CCCC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C15H24N4O3/c20-15(21)14-12(8-16-17-14)9-19-6-3-7-22-13(11-19)10-18-4-1-2-5-18/h8,13H,1-7,9-11H2,(H,16,17)(H,20,21)
• InChIKey: QFNQMPTYEHDLCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.778456
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.029927
• LogD (pH = 7.4): -2.1837544
• Log P: -2.1754901
• 摩尔折射率: 84.3425 cm^3
• 极化性: 32.0537 Å^3
• 极化表面积: 81.69 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: 6
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.08
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5