N-(2-{2-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-N-methylmethanesulfonamide

• ChemBase编号: 634672
• 分子式: C16H18FN5O2S
• 平均质量: 363.4098232
• 单一同位素质量: 363.11652406
• SMILES: c1(c2n(ccn2)CCN(S(=O)(=O)C)C)c(n2nccc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)c1nccn1CCN(S(=O)(=O)C)C)n1cccn1
• InChI: InChI=1S/C16H18FN5O2S/c1-20(25(2,23)24)10-11-21-9-7-18-16(21)14-12-13(17)4-5-15(14)22-8-3-6-19-22/h3-9,12H,10-11H2,1-2H3
• InChIKey: CKGVBSBWCGKLEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-(2-{2-[5-fluoro-2-(pyrazol-1-yl)phenyl]imidazol-1-yl}ethyl)-N-methylmethanesulfonamide
• 别名: N-(2-{2-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61690235
• LogD (pH = 7.4): 1.0603007
• Log P: 1.0723202
• 摩尔折射率: 103.4805 cm^3
• 极化性: 36.850307 Å^3
• 极化表面积: 73.02 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: 0
• Log P: 1.99
• LOG S: -3.55
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5