ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate

• ChemBase编号: 354428
• 分子式: C20H22N4O4S
• 平均质量: 414.47808
• 单一同位素质量: 414.1361762
• SMILES: c1(c(cnn1c1cc2c(OCCO2)cc1)C(=O)OCC)CN(Cc1ncsc1)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CN(Cc1cscn1)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H22N4O4S/c1-3-26-20(25)16-9-22-24(15-4-5-18-19(8-15)28-7-6-27-18)17(16)11-23(2)10-14-12-29-13-21-14/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3
• InChIKey: YCTWZISZLJWXBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.173294
• LogD (pH = 7.4): 2.257432
• Log P: 2.2586174
• 摩尔折射率: 109.87 cm^3
• 极化性: 42.431225 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.81
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 6