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

• ChemBase编号: 847973
• 分子式: C23H26FN5O
• 平均质量: 407.4838432
• 单一同位素质量: 407.2121387
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(n2c(nc3c2ccc(c3)F)C2CCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)c1n[nH]c2c1CCC2)C1CCC1
• InChI: InChI=1S/C23H26FN5O/c24-15-7-8-20-19(13-15)25-22(14-3-1-4-14)29(20)16-9-11-28(12-10-16)23(30)21-17-5-2-6-18(17)26-27-21/h7-8,13-14,16H,1-6,9-12H2,(H,26,27)
• InChIKey: WTCREQLFNZSAJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9475765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0630069
• LogD (pH = 7.4): 3.5311987
• Log P: 3.543
• 摩尔折射率: 113.1434 cm^3
• 极化性: 43.222733 Å^3
• 极化表面积: 66.81 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: 2.78
• LOG S: -7.27
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3