N-{2-[5-(1-ethyl-1H-pyrazol-3-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-N-methylmethanesulfonamide

• ChemBase编号: 390593
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(c2c(ncn2CCN(S(=O)(=O)C)C)c2ccccc2)nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)c1n(CCN(S(=O)(=O)C)C)cnc1c1ccccc1
• InChI: InChI=1S/C18H23N5O2S/c1-4-23-11-10-16(20-23)18-17(15-8-6-5-7-9-15)19-14-22(18)13-12-21(2)26(3,24)25/h5-11,14H,4,12-13H2,1-3H3
• InChIKey: GFZAAEBPTLLOGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(1-ethyl-1H-pyrazol-3-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[5-(1-ethylpyrazol-3-yl)-4-phenylimidazol-1-yl]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[5-(1-ethyl-1H-pyrazol-3-yl)-4-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): 1.5352441
• LogD (pH = 7.4): 1.5891087
• Log P: 1.5898501
• 摩尔折射率: 112.8587 cm^3
• 极化性: 42.132324 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.72
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6