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

• ChemBase编号: 842357
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC(c2cn(nc2)C)CC)cc1
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C19H23N5O/c1-5-18(16-11-20-23(4)12-16)21-19(25)15-6-8-17(9-7-15)24-14(3)10-13(2)22-24/h6-12,18H,5H2,1-4H3,(H,21,25)
• InChIKey: RENZRMIKDAXJNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.365349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5543518
• LogD (pH = 7.4): 2.5557253
• Log P: 2.5557427
• 摩尔折射率: 110.5948 cm^3
• 极化性: 37.44416 Å^3
• 极化表面积: 64.74 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.87
• 极化表面积: 64.74 Å^2