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

• ChemBase编号: 590835
• 分子式: C28H32FN5O2
• 平均质量: 489.5843832
• 单一同位素质量: 489.25400351
• SMILES: c1(nc2c(n1C1CCN(C(=O)CCn3nc(cc3C)C)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)C(=O)CCn1nc(cc1C)C)ccc(c2)F
• InChI: InChI=1S/C28H32FN5O2/c1-19-16-20(2)33(31-19)15-12-28(35)32-13-10-23(11-14-32)34-25-9-8-22(29)18-24(25)30-27(34)17-21-6-4-5-7-26(21)36-3/h4-9,16,18,23H,10-15,17H2,1-3H3
• InChIKey: LKHURXKVQLETPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.982859
• LogD (pH = 7.4): 3.3421772
• Log P: 3.349695
• 摩尔折射率: 148.2726 cm^3
• 极化性: 53.303444 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.65
• LOG S: -7.0
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6