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

• ChemBase编号: 496262
• 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)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1n(CCN(S(=O)(=O)C)C)cnc1c1ccccc1
• InChI: InChI=1S/C18H23N5O2S/c1-4-23-13-16(12-20-23)18-17(15-8-6-5-7-9-15)19-14-22(18)11-10-21(2)26(3,24)25/h5-9,12-14H,4,10-11H2,1-3H3
• InChIKey: IBOHIJAEHVDSIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[5-(1-ethylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[5-(1-ethyl-1H-pyrazol-4-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): 1.0692445
• LogD (pH = 7.4): 1.2019442
• Log P: 1.2039998
• 摩尔折射率: 113.2307 cm^3
• 极化性: 42.129665 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: 3.33
• LOG S: -4.77
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6