4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 732829
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C16H21N5O2/c22-16(15-13-4-1-5-14(13)18-19-15)20-7-3-9-23-12(10-20)11-21-8-2-6-17-21/h2,6,8,12H,1,3-5,7,9-11H2,(H,18,19)
• InChIKey: OVAKCCWSBATMOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 3-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.935975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86372614
• LogD (pH = 7.4): 0.86385727
• Log P: 0.86385906
• 摩尔折射率: 97.7604 cm^3
• 极化性: 32.083336 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.34
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3