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

• ChemBase编号: 457116
• 分子式: C14H25N5O3S
• 平均质量: 343.445
• 单一同位素质量: 343.16781069
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCc2n[nH]c(c2C)C)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N(C)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C14H25N5O3S/c1-11-12(2)15-16-13(11)5-6-14(20)18-7-9-19(10-8-18)23(21,22)17(3)4/h5-10H2,1-4H3,(H,15,16)
• InChIKey: PQFSJUAYYUJCRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8528349
• LogD (pH = 7.4): -0.8525976
• Log P: -0.8525946
• 摩尔折射率: 89.5271 cm^3
• 极化性: 34.62936 Å^3
• 极化表面积: 89.61 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: 1
• Log P: -0.9
• LOG S: -2.25
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3