N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropanesulfonamide

• ChemBase编号: 779649
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: S(=O)(=O)(NC1c2c(n(nc2)c2ccc(C(C)(C)C)cc2)CCC1)C1CC1
• Canonical SMILES: O=S(=O)(C1CC1)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H27N3O2S/c1-20(2,3)14-7-9-15(10-8-14)23-19-6-4-5-18(17(19)13-21-23)22-26(24,25)16-11-12-16/h7-10,13,16,18,22H,4-6,11-12H2,1-3H3
• InChIKey: XCDTXQSOLREAKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropanesulfonamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]cyclopropanesulfonamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.472168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5665202
• LogD (pH = 7.4): 3.5662773
• Log P: 3.566604
• 摩尔折射率: 104.2759 cm^3
• 极化性: 41.347183 Å^3
• 极化表面积: 63.99 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: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.16
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4