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

• ChemBase编号: 676250
• 分子式: C24H30FN5O
• 平均质量: 423.5263032
• 单一同位素质量: 423.24343883
• SMILES: c1(nc2c(n1C1CCN(C(=O)CCn3nc(cc3C)C)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)CCn1nc(cc1C)C)C1CCC1
• InChI: InChI=1S/C24H30FN5O/c1-16-14-17(2)29(27-16)13-10-23(31)28-11-8-20(9-12-28)30-22-7-6-19(25)15-21(22)26-24(30)18-4-3-5-18/h6-7,14-15,18,20H,3-5,8-13H2,1-2H3
• InChIKey: IYRPHFSWRAUSDK-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]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-cyclobutyl-5-fluoro-1,3-benzodiazol-1-yl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• 别名: 2-cyclobutyl-1-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-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): 2.4143713
• LogD (pH = 7.4): 2.885552
• Log P: 2.8973913
• 摩尔折射率: 129.0877 cm^3
• 极化性: 45.989708 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -6.97
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5