[3-({1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 737676
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S(=O)(=O)(c1n(nc(c1)C)CC)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)S(=O)(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C18H25N3O3S/c1-3-21-18(9-14(2)19-21)25(23,24)20-8-7-16(12-20)10-15-5-4-6-17(11-15)13-22/h4-6,9,11,16,22H,3,7-8,10,12-13H2,1-2H3
• InChIKey: IKTOKTQEAGMGEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: (3-{[1-(2-ethyl-5-methylpyrazol-3-ylsulfonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [3-({1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6137316
• LogD (pH = 7.4): 1.6137508
• Log P: 1.613751
• 摩尔折射率: 109.0306 cm^3
• 极化性: 38.331753 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.06
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5