6-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase编号: 759443
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c12c(cnn1cc(cn2)CN1CC(Cn2nccc2)OCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1cnn2c1ncc(c2)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C17H20N6O3/c24-17(25)15-8-20-23-10-13(7-18-16(15)23)9-21-4-2-6-26-14(11-21)12-22-5-1-3-19-22/h1,3,5,7-8,10,14H,2,4,6,9,11-12H2,(H,24,25)
• InChIKey: UDJVSUWNHFKISY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC传统名: 6-{[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• 别名: 6-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4076529
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.335117
• LogD (pH = 7.4): -2.5200398
• Log P: -2.339109
• 摩尔折射率: 116.175 cm^3
• 极化性: 35.49967 Å^3
• 极化表面积: 97.78 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: 7
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.75
• 极化表面积: 97.78 Å^2
• 可自由旋转的化学键: 5