N,N-dimethyl-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperazine-1-sulfonamide

• ChemBase编号: 417481
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2cc(Cn3nccc3)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H23N5O3S/c1-19(2)26(24,25)22-11-9-20(10-12-22)17(23)16-6-3-5-15(13-16)14-21-8-4-7-18-21/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: RFQBDVYGTULAMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.016202744
• LogD (pH = 7.4): -0.016079694
• Log P: -0.016078124
• 摩尔折射率: 110.9362 cm^3
• 极化性: 38.525055 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: -1.87
• LOG S: -1.67
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3