N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(piperazine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 328979
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(NCc1c([nH]nc1C)C)c1cc(C(=O)N2CCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1c(C)n[nH]c1C)N1CCNCC1
• InChI: InChI=1S/C17H23N5O3S/c1-12-16(13(2)21-20-12)11-19-26(24,25)15-5-3-4-14(10-15)17(23)22-8-6-18-7-9-22/h3-5,10,18-19H,6-9,11H2,1-2H3,(H,20,21)
• InChIKey: ZPFDJQRFXZCUFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(piperazine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(piperazine-1-carbonyl)benzenesulfonamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(piperazin-1-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.870487
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3519304
• LogD (pH = 7.4): -0.6365432
• Log P: -0.07539468
• 摩尔折射率: 100.781 cm^3
• 极化性: 38.41047 Å^3
• 极化表面积: 107.19 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: 5
• 质子供体: 3
• Log P: -0.19
• LOG S: -3.1
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4