N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 590444
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N[C@@H]1[C@H](NC2CCCC2)CC1
• Canonical SMILES: Cn1nc(c(c1C)S(=O)(=O)N[C@H]1CC[C@H]1NC1CCCC1)C
• InChI: InChI=1S/C15H26N4O2S/c1-10-15(11(2)19(3)17-10)22(20,21)18-14-9-8-13(14)16-12-6-4-5-7-12/h12-14,16,18H,4-9H2,1-3H3/t13-,14+/m1/s1
• InChIKey: DJPRJRQDSIJFIG-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-1,3,5-trimethylpyrazole-4-sulfonamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.55538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.059046
• LogD (pH = 7.4): -0.8130173
• Log P: 0.48081154
• 摩尔折射率: 97.7762 cm^3
• 极化性: 34.374943 Å^3
• 极化表面积: 76.02 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: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -1.76
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4