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

• ChemBase编号: 838341
• 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)CCC(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H24FN5O/c1-2-13-11-22-25-20(13)14-4-3-9-26(12-14)19(27)8-7-18-23-16-6-5-15(21)10-17(16)24-18/h5-6,10-11,14H,2-4,7-9,12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: VIDHNBQHGJNWAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.900683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1701934
• LogD (pH = 7.4): 2.4034302
• Log P: 2.4075103
• 摩尔折射率: 102.1054 cm^3
• 极化性: 39.51494 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.6
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5