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

• ChemBase编号: 345430
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: c1(c(cnn1c1cc2c(OCCO2)cc1)C(=O)OCC)CNC(COC)C
• Canonical SMILES: COCC(NCc1c(cnn1c1ccc2c(c1)OCCO2)C(=O)OCC)C
• InChI: InChI=1S/C19H25N3O5/c1-4-25-19(23)15-10-21-22(16(15)11-20-13(2)12-24-3)14-5-6-17-18(9-14)27-8-7-26-17/h5-6,9-10,13,20H,4,7-8,11-12H2,1-3H3
• InChIKey: AEWPGJCHVZANPA-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-{[(1-methoxypropan-2-yl)amino]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{[(1-methoxypropan-2-yl)amino]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{[(2-methoxy-1-methylethyl)amino]methyl}-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.081827
• LogD (pH = 7.4): 1.4920748
• Log P: 1.7804313
• 摩尔折射率: 100.7388 cm^3
• 极化性: 39.4244 Å^3
• 极化表面积: 83.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.22
• 极化表面积: 83.84 Å^2
• 可自由旋转的化学键: 6