N-({4-hydroxy-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]azepan-4-yl}methyl)methanesulfonamide

• ChemBase编号: 489202
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(CNS(=O)(=O)C)(O)CCC1
• Canonical SMILES: OC1(CCCN(CC1)Cc1c[nH]nc1c1ccccc1)CNS(=O)(=O)C
• InChI: InChI=1S/C18H26N4O3S/c1-26(24,25)20-14-18(23)8-5-10-22(11-9-18)13-16-12-19-21-17(16)15-6-3-2-4-7-15/h2-4,6-7,12,20,23H,5,8-11,13-14H2,1H3,(H,19,21)
• InChIKey: ZRMCILXJKMCWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]azepan-4-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({4-hydroxy-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]azepan-4-yl}methyl)methanesulfonamide
• 别名: N-({4-hydroxy-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-azepanyl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.972437
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.31094
• LogD (pH = 7.4): -0.5538911
• Log P: 0.38096964
• 摩尔折射率: 102.3054 cm^3
• 极化性: 41.379005 Å^3
• 极化表面积: 98.32 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: 3
• Log P: 0.33
• LOG S: -2.54
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5