methyl 6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 441156
• 分子式: C21H30N4O4S2
• 平均质量: 466.6173
• 单一同位素质量: 466.17084746
• SMILES: c1(S(=O)(=O)N(CC(=C)C)CC)c(c2c(s1)CN(Cc1c(nn(c1)C)C)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cn(nc1C)C)CC(=C)C
• InChI: InChI=1S/C21H30N4O4S2/c1-7-25(10-14(2)3)31(27,28)21-19(20(26)29-6)17-8-9-24(13-18(17)30-21)12-16-11-23(5)22-15(16)4/h11H,2,7-10,12-13H2,1,3-6H3
• InChIKey: AVWXBCJTSRKVDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-{[ethyl(2-methyl-2-propen-1-yl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3679032
• LogD (pH = 7.4): 2.699013
• Log P: 2.7053907
• 摩尔折射率: 134.2375 cm^3
• 极化性: 47.59412 Å^3
• 极化表面积: 84.74 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: 2.76
• LOG S: -2.93
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6