1-(1-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase编号: 671451
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c(nn(c1C)CCc1n(ncn1)c1cc2c(OCCO2)cc1)C)C(=O)C
• Canonical SMILES: CC(=O)c1c(C)nn(c1C)CCc1ncnn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H21N5O3/c1-12-19(14(3)25)13(2)23(22-12)7-6-18-20-11-21-24(18)15-4-5-16-17(10-15)27-9-8-26-16/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: HNCPCEOQYYKLPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(1-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]ethyl}-3,5-dimethylpyrazol-4-yl)ethanone
• 别名: 1-(1-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• 摩尔折射率: 112.2376 cm^3
• 极化性: 38.044987 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.32715
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.235894
• LogD (pH = 7.4): 1.2367575
• Log P: 1.2367686

Provided by Chembridge

• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.83