4-[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-methylpiperidine

• ChemBase编号: 342867
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(c2n(cnc2c2ccccc2)C2CCN(CC2)C)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1c(ncn1C1CCN(CC1)C)c1ccccc1)C
• InChI: InChI=1S/C21H27N5/c1-4-25-14-19(16(2)23-25)21-20(17-8-6-5-7-9-17)22-15-26(21)18-10-12-24(3)13-11-18/h5-9,14-15,18H,4,10-13H2,1-3H3
• InChIKey: YJAQHCBJHAVFPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-methylpiperidine
• IUPAC传统名: 4-[5-(1-ethyl-3-methylpyrazol-4-yl)-4-phenylimidazol-1-yl]-1-methylpiperidine
• 别名: 4-[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7754164
• LogD (pH = 7.4): 0.7445821
• Log P: 2.6215982
• 摩尔折射率: 117.382 cm^3
• 极化性: 43.084045 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.67
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4