3-(4-methylpiperazine-1-carbonyl)-N-[2-(1H-pyrazol-4-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 774025
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CC2)C)ccc1)NCCc1c[nH]nc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C17H23N5O3S/c1-21-7-9-22(10-8-21)17(23)15-3-2-4-16(11-15)26(24,25)20-6-5-14-12-18-19-13-14/h2-4,11-13,20H,5-10H2,1H3,(H,18,19)
• InChIKey: OVUNIZBUDBVOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylpiperazine-1-carbonyl)-N-[2-(1H-pyrazol-4-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(4-methylpiperazine-1-carbonyl)-N-[2-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
• 别名: 3-[(4-methylpiperazin-1-yl)carbonyl]-N-[2-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.880743
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.98458815
• LogD (pH = 7.4): 0.18051293
• Log P: 0.26538298
• 摩尔折射率: 101.0895 cm^3
• 极化性: 38.565968 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.09
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5