N-({4-hydroxy-1-[(1-phenyl-1H-pyrazol-5-yl)methyl]azepan-4-yl}methyl)methanesulfonamide

• ChemBase编号: 717364
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: n1(c(ccn1)CN1CCC(CNS(=O)(=O)C)(O)CCC1)c1ccccc1
• Canonical SMILES: OC1(CCCN(CC1)Cc1ccnn1c1ccccc1)CNS(=O)(=O)C
• InChI: InChI=1S/C18H26N4O3S/c1-26(24,25)20-15-18(23)9-5-12-21(13-10-18)14-17-8-11-19-22(17)16-6-3-2-4-7-16/h2-4,6-8,11,20,23H,5,9-10,12-15H2,1H3
• InChIKey: PQVNZNXGMKTHHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[(1-phenyl-1H-pyrazol-5-yl)methyl]azepan-4-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({4-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]azepan-4-yl}methyl)methanesulfonamide
• 别名: N-({4-hydroxy-1-[(1-phenyl-1H-pyrazol-5-yl)methyl]-4-azepanyl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.960455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.950463
• LogD (pH = 7.4): -0.2567785
• Log P: 0.1965548
• 摩尔折射率: 102.093 cm^3
• 极化性: 40.707397 Å^3
• 极化表面积: 87.46 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: 0.22
• LOG S: -2.45
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5