methyl 6-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2-(thiomorpholine-4-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 430669
• 分子式: C20H24N4O5S3
• 平均质量: 496.62336
• 单一同位素质量: 496.09088289
• SMILES: c1(S(=O)(=O)N2CCSCC2)c(c2c(s1)CN(C(=O)c1cc(n[nH]1)C1CC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCSCC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C20H24N4O5S3/c1-29-19(26)17-13-4-5-23(18(25)15-10-14(21-22-15)12-2-3-12)11-16(13)31-20(17)32(27,28)24-6-8-30-9-7-24/h10,12H,2-9,11H2,1H3,(H,21,22)
• InChIKey: WUEOJWSVNUNYAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2-(thiomorpholine-4-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-2-(thiomorpholine-4-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-2-(4-thiomorpholinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.681333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6677306
• LogD (pH = 7.4): 1.6656355
• Log P: 1.6678474
• 摩尔折射率: 123.7941 cm^3
• 极化性: 47.36991 Å^3
• 极化表面积: 112.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.51
• 极化表面积: 112.67 Å^2
• 可自由旋转的化学键: 4