2-methanesulfonamido-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]propanamide

• ChemBase编号: 388291
• 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)C(NS(=O)(=O)C)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C16H23N5O4S/c1-11(19-26(3,23)24)16(22)17-15-14-12(20(2)18-15)5-4-6-13(14)21-7-9-25-10-8-21/h4-6,11,19H,7-10H2,1-3H3,(H,17,18,22)
• InChIKey: YZGVBLPDJSPBJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]propanamide
• IUPAC传统名: 2-methanesulfonamido-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]propanamide
• 别名: N~1~-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-N~2~-(methylsulfonyl)alaninamide

理论计算性质

JChem

• Acid pKa: 9.493725
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.10016352
• LogD (pH = 7.4): 0.097121626
• Log P: 0.100214876
• 摩尔折射率: 110.8671 cm^3
• 极化性: 38.792282 Å^3
• 极化表面积: 105.56 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: 5
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.23
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4