N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]morpholine-4-sulfonamide

• ChemBase编号: 853108
• 分子式: C19H25FN4O3S
• 平均质量: 408.4902032
• 单一同位素质量: 408.1631399
• SMILES: S(=O)(=O)(NC1c2c(n(nc2)c2cc(F)ccc2)CC(C1)(C)C)N1CCOCC1
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NS(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C19H25FN4O3S/c1-19(2)11-17(22-28(25,26)23-6-8-27-9-7-23)16-13-21-24(18(16)12-19)15-5-3-4-14(20)10-15/h3-5,10,13,17,22H,6-9,11-12H2,1-2H3
• InChIKey: UURRQCGENPLRFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]morpholine-4-sulfonamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]morpholine-4-sulfonamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]morpholine-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.113896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7540861
• LogD (pH = 7.4): 1.7534264
• Log P: 1.7541702
• 摩尔折射率: 105.0339 cm^3
• 极化性: 41.51423 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.74
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2