1-(3,5-dimethyl-1-{2-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazol-4-yl)ethan-1-one

• ChemBase编号: 625125
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c(nn(c1C)CCc1n(ncn1)CCc1ccccc1)C)C(=O)C
• Canonical SMILES: CC(=O)c1c(C)nn(c1C)CCc1ncnn1CCc1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-14-19(16(3)25)15(2)23(22-14)12-10-18-20-13-21-24(18)11-9-17-7-5-4-6-8-17/h4-8,13H,9-12H2,1-3H3
• InChIKey: VWBMHZJCACKXEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1-{2-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(3,5-dimethyl-1-{2-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl}pyrazol-4-yl)ethanone
• 别名: 1-(3,5-dimethyl-1-{2-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.32715
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0776145
• LogD (pH = 7.4): 2.0787969
• Log P: 2.078812
• 摩尔折射率: 121.1895 cm^3
• 极化性: 36.566704 Å^3
• 极化表面积: 65.6 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: 0
• Log P: 2.63
• LOG S: -3.91
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 7