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

• ChemBase编号: 558474
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: n1(c(c(cn1)C(NC(=O)Cn1nc(c(c1C)C(=O)C)C)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C(=O)C)C)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C22H27N5O2/c1-13-9-7-8-10-20(13)27-16(4)19(11-23-27)14(2)24-21(29)12-26-17(5)22(18(6)28)15(3)25-26/h7-11,14H,12H2,1-6H3,(H,24,29)
• InChIKey: NHBXEEBYFFBTRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.681301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1236348
• LogD (pH = 7.4): 2.124243
• Log P: 2.124251
• 摩尔折射率: 125.4929 cm^3
• 极化性: 43.169544 Å^3
• 极化表面积: 81.81 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.53
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6