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

• ChemBase编号: 725603
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)CCc2c([nH]nc2C)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H24FN5O/c1-12-16(13(2)25-24-12)4-6-19(27)26-9-7-14(8-10-26)20-22-17-5-3-15(21)11-18(17)23-20/h3,5,11,14H,4,6-10H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: QMTNYIAXJIBQEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.831749
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9379469
• LogD (pH = 7.4): 2.1492586
• Log P: 2.1528149
• 摩尔折射率: 102.3746 cm^3
• 极化性: 39.4347 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.42
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4