4-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 708780
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: c1(c(CN2CCN([C@@H]3[C@@H](O)COC3)CCC2)c[nH]n1)C(=O)O
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C14H22N4O4/c19-12-9-22-8-11(12)18-3-1-2-17(4-5-18)7-10-6-15-16-13(10)14(20)21/h6,11-12,19H,1-5,7-9H2,(H,15,16)(H,20,21)/t11-,12-/m0/s1
• InChIKey: VKMDQFCEJYBQDP-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-({4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1,4-diazepan-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7237988
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.3910935
• LogD (pH = 7.4): -3.3787258
• Log P: -3.364165
• 摩尔折射率: 80.795 cm^3
• 极化性: 30.883404 Å^3
• 极化表面积: 101.92 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: 7
• 质子供体: 3
• Log P: -0.75
• LOG S: -0.82
• 极化表面积: 101.92 Å^2
• 可自由旋转的化学键: 4