5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazole

• ChemBase编号: 630364
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(n(cnc1c1ccccc1)C[C@@H]1NCCC1)CCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCc1n(cnc1c1ccccc1)C[C@H]1CCCN1
• InChI: InChI=1S/C21H27N5/c1-16-13-17(2)26(24-16)12-10-20-21(18-7-4-3-5-8-18)23-15-25(20)14-19-9-6-11-22-19/h3-5,7-8,13,15,19,22H,6,9-12,14H2,1-2H3/t19-/m1/s1
• InChIKey: WVWZTCGSQMDROM-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazole
• IUPAC传统名: 5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]imidazole
• 别名: 3,5-dimethyl-1-(2-{4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazol-5-yl}ethyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.95133376
• LogD (pH = 7.4): -0.39195225
• Log P: 2.6759143
• 摩尔折射率: 116.6094 cm^3
• 极化性: 41.507286 Å^3
• 极化表面积: 47.67 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.79
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6