N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-4-sulfamoylbutanamide

• ChemBase编号: 385636
• 分子式: C16H23N5O4S
• 平均质量: 381.44992
• 单一同位素质量: 381.14707524
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)CCCS(=O)(=O)N
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)C)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H23N5O4S/c1-20-12-4-2-5-13(21-7-9-25-10-8-21)15(12)16(19-20)18-14(22)6-3-11-26(17,23)24/h2,4-5H,3,6-11H2,1H3,(H2,17,23,24)(H,18,19,22)
• InChIKey: WGVKQHOVTRTKGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-4-sulfamoylbutanamide
• IUPAC传统名: N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-4-sulfamoylbutanamide
• 别名: 4-(aminosulfonyl)-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)butanamide

理论计算性质

JChem

• Acid pKa: 11.203285
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.014375843
• LogD (pH = 7.4): -0.014425948
• Log P: -0.014362276
• 摩尔折射率: 111.0547 cm^3
• 极化性: 38.792294 Å^3
• 极化表面积: 119.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.98
• 极化表面积: 119.55 Å^2
• 可自由旋转的化学键: 6