4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperazine-1-sulfonamide

• ChemBase编号: 834517
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2ccc(n3nc(cc3C)C)cc2)CC1)N
• Canonical SMILES: O=C(c1ccc(cc1)n1nc(cc1C)C)N1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C16H21N5O3S/c1-12-11-13(2)21(18-12)15-5-3-14(4-6-15)16(22)19-7-9-20(10-8-19)25(17,23)24/h3-6,11H,7-10H2,1-2H3,(H2,17,23,24)
• InChIKey: VVOYWRXMSHMDKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperazine-1-sulfonamide
• 别名: 4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1-piperazinesulfonamide

理论计算性质

JChem

• Acid pKa: 11.418138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20032844
• LogD (pH = 7.4): -0.1990669
• Log P: -0.19901343
• 摩尔折射率: 95.7297 cm^3
• 极化性: 37.2707 Å^3
• 极化表面积: 101.53 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: -0.92
• LOG S: -2.37
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 2