4-chloro-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-2-propanamidobenzamide

• ChemBase编号: 695709
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(C(=O)N(CCCc2c([nH]nc2C)C)C)c(NC(=O)CC)cc(cc1)Cl
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H25ClN4O2/c1-5-18(25)21-17-11-14(20)8-9-16(17)19(26)24(4)10-6-7-15-12(2)22-23-13(15)3/h8-9,11H,5-7,10H2,1-4H3,(H,21,25)(H,22,23)
• InChIKey: DUHATNZGWWTHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-2-propanamidobenzamide
• IUPAC传统名: 4-chloro-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-2-propanamidobenzamide
• 别名: 4-chloro-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-2-(propionylamino)benzamide

理论计算性质

JChem

• Acid pKa: 12.4663925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5529025
• LogD (pH = 7.4): 3.5563006
• Log P: 3.5563476
• 摩尔折射率: 106.6217 cm^3
• 极化性: 39.071945 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.85
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7