4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine-1-sulfonamide

• ChemBase编号: 336530
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: S(=O)(=O)(N1CCN(Cc2cc(Cn3nccc3)c(cc2)OC)CC1)N
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C16H23N5O3S/c1-24-16-4-3-14(11-15(16)13-20-6-2-5-18-20)12-19-7-9-21(10-8-19)25(17,22)23/h2-6,11H,7-10,12-13H2,1H3,(H2,17,22,23)
• InChIKey: HSYYLNSRYZLTCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine-1-sulfonamide
• IUPAC传统名: 4-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperazine-1-sulfonamide
• 别名: 4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418278
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5968224
• LogD (pH = 7.4): 0.0053089736
• Log P: 0.02230282
• 摩尔折射率: 107.2769 cm^3
• 极化性: 37.876022 Å^3
• 极化表面积: 93.69 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: 1
• Log P: -0.83
• LOG S: -1.46
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 5