1-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 623729
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(nc(cc1C)C)C1CN(CC1)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H23N5/c1-15-11-16(2)24(21-15)19-7-9-22(13-19)12-17-3-5-18(6-4-17)23-10-8-20-14-23/h3-6,8,10-11,14,19H,7,9,12-13H2,1-2H3
• InChIKey: DWYKFVGVLYZLKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{[4-(imidazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• 别名: 1-{1-[4-(1H-imidazol-1-yl)benzyl]-3-pyrrolidinyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3486555
• LogD (pH = 7.4): 0.7575872
• Log P: 2.1865213
• 摩尔折射率: 117.8493 cm^3
• 极化性: 37.280075 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.71
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4