N-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxyazepan-4-yl}methyl)cyclopropanesulfonamide

• ChemBase编号: 562960
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: S(=O)(=O)(C1CC1)NCC1(CCN(Cc2c(n(nc2)C)C)CCC1)O
• Canonical SMILES: Cn1ncc(c1C)CN1CCCC(CC1)(O)CNS(=O)(=O)C1CC1
• InChI: InChI=1S/C16H28N4O3S/c1-13-14(10-17-19(13)2)11-20-8-3-6-16(21,7-9-20)12-18-24(22,23)15-4-5-15/h10,15,18,21H,3-9,11-12H2,1-2H3
• InChIKey: DTSBDHTXFILYBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxyazepan-4-yl}methyl)cyclopropanesulfonamide
• IUPAC传统名: N-({1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-hydroxyazepan-4-yl}methyl)cyclopropanesulfonamide
• 别名: N-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-4-azepanyl}methyl)cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.980562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.894602
• LogD (pH = 7.4): -1.129757
• Log P: -0.49427232
• 摩尔折射率: 105.3657 cm^3
• 极化性: 36.958363 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: -0.9
• LOG S: -1.33
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5