2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-2-yl)-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 827623
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCCC2)n[nH]c2c1CCC2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H20FN5O/c20-11-7-8-14-15(10-11)22-18(21-14)16-6-1-2-9-25(16)19(26)17-12-4-3-5-13(12)23-24-17/h7-8,10,16H,1-6,9H2,(H,21,22)(H,23,24)
• InChIKey: VFTBAMRSJZFPJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-2-yl)-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-2-yl)-5-fluoro-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.465365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9128046
• LogD (pH = 7.4): 3.0203643
• Log P: 3.0219738
• 摩尔折射率: 96.1117 cm^3
• 极化性: 36.672935 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.08
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2