1-methyl-5-(thiomorpholin-4-yl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 855203
• 分子式: C18H24N4OS2
• 平均质量: 376.53936
• 单一同位素质量: 376.13915341
• SMILES: c12c(nn(c1CCC(C2)N1CCSCC1)C)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCSCC1)C)NCc1cccs1
• InChI: InChI=1S/C18H24N4OS2/c1-21-16-5-4-13(22-6-9-24-10-7-22)11-15(16)17(20-21)18(23)19-12-14-3-2-8-25-14/h2-3,8,13H,4-7,9-12H2,1H3,(H,19,23)
• InChIKey: XTACYGQYPGYZQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(thiomorpholin-4-yl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-5-(thiomorpholin-4-yl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-N-(2-thienylmethyl)-5-(4-thiomorpholinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.125901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18184443
• LogD (pH = 7.4): 1.8971655
• Log P: 2.3981616
• 摩尔折射率: 116.3371 cm^3
• 极化性: 39.548897 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.17
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4