4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 750729
• 分子式: C15H27N5O3S
• 平均质量: 357.47158
• 单一同位素质量: 357.18346075
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCN(S(=O)(=O)N(C)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)S(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H27N5O3S/c1-6-20-14(11-13(16-20)12(2)3)15(21)18-7-9-19(10-8-18)24(22,23)17(4)5/h11-12H,6-10H2,1-5H3
• InChIKey: ZEBMQJPUJWGEGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-N,N-dimethyl-1-piperazinesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08892014
• LogD (pH = 7.4): -0.08885075
• Log P: -0.08884987
• 摩尔折射率: 104.7426 cm^3
• 极化性: 36.25491 Å^3
• 极化表面积: 78.75 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: 0
• Log P: -1.82
• LOG S: -1.56
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3