2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]acetamide

• ChemBase编号: 742896
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(nc(c(c1C)CC(=O)NC(c1n(ncc1)C)COC)C)c1ccccc1
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-14-17(15(2)25(23-14)16-8-6-5-7-9-16)12-20(26)22-18(13-27-4)19-10-11-21-24(19)3/h5-11,18H,12-13H2,1-4H3,(H,22,26)
• InChIKey: BCSSJJOSBKDUOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.75957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5286008
• LogD (pH = 7.4): 1.529589
• Log P: 1.5296034
• 摩尔折射率: 116.2946 cm^3
• 极化性: 40.194405 Å^3
• 极化表面积: 73.97 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.08
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7