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

• ChemBase编号: 491458
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NC(Cc2cnccc2)C)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)Cn1nc(cc1C)C)Cc1cccnc1
• InChI: InChI=1S/C21H24N4O/c1-15(12-19-5-4-10-22-13-19)23-21(26)20-8-6-18(7-9-20)14-25-17(3)11-16(2)24-25/h4-11,13,15H,12,14H2,1-3H3,(H,23,26)
• InChIKey: WIJFXHHLOFDMLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.150368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6495476
• LogD (pH = 7.4): 2.741529
• Log P: 2.7428637
• 摩尔折射率: 114.9198 cm^3
• 极化性: 39.06422 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.21
• LOG S: -2.33
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6