N-[(1R,3R)-3-aminocyclopentyl]-1-ethyl-3-methyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 494592
• 分子式: C11H20N4O2S
• 平均质量: 272.3671
• 单一同位素质量: 272.1306969
• SMILES: S(=O)(=O)(c1c(nn(c1)CC)C)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: CCn1nc(c(c1)S(=O)(=O)N[C@@H]1CC[C@H](C1)N)C
• InChI: InChI=1S/C11H20N4O2S/c1-3-15-7-11(8(2)13-15)18(16,17)14-10-5-4-9(12)6-10/h7,9-10,14H,3-6,12H2,1-2H3/t9-,10-/m1/s1
• InChIKey: KVCVVWSOBHLFHH-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-1-ethyl-3-methyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-1-ethyl-3-methylpyrazole-4-sulfonamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-1-ethyl-3-methyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.012274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.49525
• LogD (pH = 7.4): -2.7017913
• Log P: -1.2823085
• 摩尔折射率: 81.0527 cm^3
• 极化性: 27.833702 Å^3
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -0.28
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 3