1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}spiro[azepane-4,2'-chromene]

• ChemBase编号: 516005
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C21H23N3O2/c25-20(19-16-6-3-7-17(16)22-23-19)24-13-4-10-21(12-14-24)11-9-15-5-1-2-8-18(15)26-21/h1-2,5,8-9,11H,3-4,6-7,10,12-14H2,(H,22,23)
• InChIKey: MADBJZDPVHPJNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}spiro[azepane-4,2'-chromene]
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}spiro[azepane-4,2'-chromene]
• 别名: 1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)spiro[azepane-4,2'-chromene]

理论计算性质

Provided by Chembridge

• LOG S: -4.13
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 1
• Log P: 2.79

JChem

• 摩尔折射率: 102.5495 cm^3
• 极化性: 37.995277 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.947647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1875334
• LogD (pH = 7.4): 3.1875372
• Log P: 3.1875374