4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 439181
• 分子式: C13H23N5O3S
• 平均质量: 329.41842
• 单一同位素质量: 329.15216062
• SMILES: S(=O)(=O)(N1CCN(C(=O)Cc2c([nH]nc2C)C)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N(C)C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H23N5O3S/c1-10-12(11(2)15-14-10)9-13(19)17-5-7-18(8-6-17)22(20,21)16(3)4/h5-9H2,1-4H3,(H,14,15)
• InChIKey: ALFFTTQBCAAVSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 15.111213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5562102
• LogD (pH = 7.4): -1.5531694
• Log P: -1.5531304
• 摩尔折射率: 84.9002 cm^3
• 极化性: 32.796722 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.41
• LOG S: -1.71
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2