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

• ChemBase编号: 401134
• 分子式: C21H24N4O4S
• 平均质量: 428.50466
• 单一同位素质量: 428.15182627
• SMILES: c1(c(cnn1c1cc2c(OCCO2)cc1)C(=O)OCC)CN(Cc1nc(sc1)C)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CN(Cc1csc(n1)C)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H24N4O4S/c1-4-27-21(26)17-10-22-25(16-5-6-19-20(9-16)29-8-7-28-19)18(17)12-24(3)11-15-13-30-14(2)23-15/h5-6,9-10,13H,4,7-8,11-12H2,1-3H3
• InChIKey: AHGWAGHIFWZDTP-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[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)pyrazole-4-carboxylate
• 别名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]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): 2.2640848
• LogD (pH = 7.4): 2.3799849
• Log P: 2.3816822
• 摩尔折射率: 114.3107 cm^3
• 极化性: 44.186687 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: 3.18
• LOG S: -3.52
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 6