4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]benzamide

• ChemBase编号: 829960
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCC(c2cc(F)ccc2)O)cc1
• Canonical SMILES: Fc1cccc(c1)C(CNC(=O)c1ccc(cc1)Cn1nc(cc1C)C)O
• InChI: InChI=1S/C21H22FN3O2/c1-14-10-15(2)25(24-14)13-16-6-8-17(9-7-16)21(27)23-12-20(26)18-4-3-5-19(22)11-18/h3-11,20,26H,12-13H2,1-2H3,(H,23,27)
• InChIKey: MILNXPMMLZBFIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.939349
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7648988
• LogD (pH = 7.4): 2.7676318
• Log P: 2.767667
• 摩尔折射率: 114.0818 cm^3
• 极化性: 38.40219 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.07
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6