N,N-dimethyl-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazine-1-sulfonamide

• ChemBase编号: 740141
• 分子式: C14H27N5O2S
• 平均质量: 329.46148
• 单一同位素质量: 329.18854613
• SMILES: S(=O)(=O)(N1CCN(Cc2c(nn(c2)CCC)C)CC1)N(C)C
• Canonical SMILES: CCCn1nc(c(c1)CN1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C14H27N5O2S/c1-5-6-18-12-14(13(2)15-18)11-17-7-9-19(10-8-17)22(20,21)16(3)4/h12H,5-11H2,1-4H3
• InChIKey: APZZVVVDDZWIEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5359967
• LogD (pH = 7.4): -0.09626308
• Log P: -0.08644638
• 摩尔折射率: 99.8586 cm^3
• 极化性: 34.886265 Å^3
• 极化表面积: 61.68 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: 0
• Log P: -0.54
• LOG S: -1.44
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4