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

• ChemBase编号: 541589
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c1(c(n(nc1)c1cc2c(OCCO2)cc1)CNCC1OCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCC1CCCO1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H25N3O5/c1-2-25-20(24)16-12-22-23(17(16)13-21-11-15-4-3-7-26-15)14-5-6-18-19(10-14)28-9-8-27-18/h5-6,10,12,15,21H,2-4,7-9,11,13H2,1H3
• InChIKey: ACABPDFUUMCFNO-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-{[(oxolan-2-ylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{[(oxolan-2-ylmethyl)amino]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{[(tetrahydro-2-furanylmethyl)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): -0.16978909
• LogD (pH = 7.4): 1.4643575
• Log P: 1.8294208
• 摩尔折射率: 103.5312 cm^3
• 极化性: 40.539757 Å^3
• 极化表面积: 83.84 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: 1
• Log P: 3.1
• LOG S: -3.83
• 极化表面积: 83.84 Å^2
• 可自由旋转的化学键: 6