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

• ChemBase编号: 544381
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(Cc1n(c2c(OC)cccc2)ncn1)C
• Canonical SMILES: COc1ccccc1n1ncnc1CC(n1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C19H23N5O2/c1-12(23-14(3)19(15(4)25)13(2)22-23)10-18-20-11-21-24(18)16-8-6-7-9-17(16)26-5/h6-9,11-12H,10H2,1-5H3
• InChIKey: WWINULQIXNGWNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.324205
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9817326
• LogD (pH = 7.4): 1.9825296
• Log P: 1.9825398
• 摩尔折射率: 112.1622 cm^3
• 极化性: 38.079445 Å^3
• 极化表面积: 74.83 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.25
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 6