methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-1H-pyrazole-5-carboxylate

• ChemBase编号: 658862
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: c1(c(cnn1CC)c1cc2c(OCCO2)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)ncc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H16N2O4/c1-3-17-14(15(18)19-2)11(9-16-17)10-4-5-12-13(8-10)21-7-6-20-12/h4-5,8-9H,3,6-7H2,1-2H3
• InChIKey: LMDTYZIPDWWWQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-1H-pyrazole-5-carboxylate
• IUPAC传统名: methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylpyrazole-3-carboxylate
• 别名: methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-1H-pyrazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8417473
• LogD (pH = 7.4): 1.8417498
• Log P: 1.8417498
• 摩尔折射率: 87.7064 cm^3
• 极化性: 30.434074 Å^3
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.63
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 4