2-cyclobutyl-5-fluoro-1-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 636456
• 分子式: C26H26FN5O
• 平均质量: 443.5159432
• 单一同位素质量: 443.2121387
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3cc(n[nH]3)c3ccccc3)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1)C1CCC1
• InChI: InChI=1S/C26H26FN5O/c27-19-9-10-24-22(15-19)28-25(18-7-4-8-18)32(24)20-11-13-31(14-12-20)26(33)23-16-21(29-30-23)17-5-2-1-3-6-17/h1-3,5-6,9-10,15-16,18,20H,4,7-8,11-14H2,(H,29,30)
• InChIKey: AEDJARDXUUWJHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.377102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.858383
• LogD (pH = 7.4): 4.3222027
• Log P: 4.338447
• 摩尔折射率: 125.2444 cm^3
• 极化性: 49.52435 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.33
• LOG S: -8.15
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4