4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazine-1-sulfonamide

• ChemBase编号: 538020
• 分子式: C12H23N5O2S
• 平均质量: 301.40832
• 单一同位素质量: 301.157246
• SMILES: S(=O)(=O)(N1CCN(Cc2c(n(nc2)CCC)C)CC1)N
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C12H23N5O2S/c1-3-4-17-11(2)12(9-14-17)10-15-5-7-16(8-6-15)20(13,18)19/h9H,3-8,10H2,1-2H3,(H2,13,18,19)
• InChIKey: IHMIRSONGMSZDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.418277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9780493
• LogD (pH = 7.4): -0.47780526
• Log P: -0.46560735
• 摩尔折射率: 90.6234 cm^3
• 极化性: 31.218704 Å^3
• 极化表面积: 84.46 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: 1
• Log P: -0.84
• LOG S: -0.98
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 4