3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}propanamide

• ChemBase编号: 857209
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(c(c(cn1)C(NC(=O)CCc1n[nH]c(c1C)C)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C21H27N5O/c1-13-8-6-7-9-20(13)26-17(5)18(12-22-26)16(4)23-21(27)11-10-19-14(2)15(3)24-25-19/h6-9,12,16H,10-11H2,1-5H3,(H,23,27)(H,24,25)
• InChIKey: JNMHZBVHYKRLDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.272885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3028955
• LogD (pH = 7.4): 3.303224
• Log P: 3.3032281
• 摩尔折射率: 109.724 cm^3
• 极化性: 41.273937 Å^3
• 极化表面积: 75.6 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: 3.05
• LOG S: -4.47
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6