4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,4-oxazepan-6-ol

• ChemBase编号: 414553
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C12H17N3O3/c16-8-6-15(4-5-18-7-8)12(17)11-9-2-1-3-10(9)13-14-11/h8,16H,1-7H2,(H,13,14)
• InChIKey: KQUDWIVVNNEZLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,4-oxazepan-6-ol
• 别名: 4-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.694447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.115787536
• LogD (pH = 7.4): -0.11578389
• Log P: -0.11578363
• 摩尔折射率: 66.1949 cm^3
• 极化性: 24.503708 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.74
• LOG S: -0.86
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 1