4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazine-1-sulfonamide

• ChemBase编号: 598879
• 分子式: C12H23N5O2S
• 平均质量: 301.40832
• 单一同位素质量: 301.157246
• SMILES: S(=O)(=O)(N1CCN(Cc2n[nH]c(c2)C(C)(C)C)CC1)N
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCN(CC1)S(=O)(=O)N)(C)C
• InChI: InChI=1S/C12H23N5O2S/c1-12(2,3)11-8-10(14-15-11)9-16-4-6-17(7-5-16)20(13,18)19/h8H,4-7,9H2,1-3H3,(H,14,15)(H2,13,18,19)
• InChIKey: WXBDGGIVEZMZKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazine-1-sulfonamide
• 别名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.416894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1977786
• LogD (pH = 7.4): -0.12272929
• Log P: -0.121645816
• 摩尔折射率: 79.0063 cm^3
• 极化性: 31.29622 Å^3
• 极化表面积: 95.32 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: -0.52
• LOG S: -1.26
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 3