1-[4-(2-cyclobutyl-5-fluoro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 837399
• 分子式: C23H28FN5O
• 平均质量: 409.4997232
• 单一同位素质量: 409.22778876
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cn3nc(cc3C)C)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)Cn1nc(cc1C)C)C1CCC1
• InChI: InChI=1S/C23H28FN5O/c1-15-12-16(2)28(26-15)14-22(30)27-10-8-19(9-11-27)29-21-7-6-18(24)13-20(21)25-23(29)17-4-3-5-17/h6-7,12-13,17,19H,3-5,8-11,14H2,1-2H3
• InChIKey: CNHKFQJFLSQEQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-cyclobutyl-5-fluoro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-cyclobutyl-5-fluoro-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 2-cyclobutyl-1-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.177872
• LogD (pH = 7.4): 2.6485455
• Log P: 2.6603785
• 摩尔折射率: 124.3883 cm^3
• 极化性: 44.149433 Å^3
• 极化表面积: 55.95 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: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -6.65
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4