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

• ChemBase编号: 781640
• 分子式: C19H25FN4O2S
• 平均质量: 392.4908032
• 单一同位素质量: 392.16822528
• SMILES: S(=O)(=O)(NC1c2c(n(nc2)c2cc(F)ccc2)CC(C1)(C)C)N1CCCC1
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H25FN4O2S/c1-19(2)11-17(22-27(25,26)23-8-3-4-9-23)16-13-21-24(18(16)12-19)15-7-5-6-14(20)10-15/h5-7,10,13,17,22H,3-4,8-9,11-12H2,1-2H3
• InChIKey: PVLQRKBYYRSEQV-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]pyrrolidine-1-sulfonamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]pyrrolidine-1-sulfonamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyrrolidine-1-sulfonamide

理论计算性质

Provided by Chembridge

• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.46

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.25577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3783858
• LogD (pH = 7.4): 2.377931
• Log P: 2.378468
• 摩尔折射率: 103.5004 cm^3
• 极化性: 40.793777 Å^3
• 极化表面积: 67.23 Å^2