methyl 3-{4-phenyl-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}propanoate

• ChemBase编号: 650835
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: n1c(c(n(c1)CCC(=O)OC)c1cc(Cn2nccc2)ccc1)c1ccccc1
• Canonical SMILES: COC(=O)CCn1cnc(c1c1cccc(c1)Cn1cccn1)c1ccccc1
• InChI: InChI=1S/C23H22N4O2/c1-29-21(28)11-14-26-17-24-22(19-8-3-2-4-9-19)23(26)20-10-5-7-18(15-20)16-27-13-6-12-25-27/h2-10,12-13,15,17H,11,14,16H2,1H3
• InChIKey: UPWSNHHHUBNQPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{4-phenyl-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}propanoate
• IUPAC传统名: methyl 3-{4-phenyl-5-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl}propanoate
• 别名: methyl 3-{4-phenyl-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}propanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4474308
• LogD (pH = 7.4): 3.6875472
• Log P: 3.6919773
• 摩尔折射率: 122.7565 cm^3
• 极化性: 45.378284 Å^3
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -5.04
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 8