1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazole

• ChemBase编号: 340657
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: n1(c(c(nc1)c1ccccc1)CCn1nccc1)Cc1n[nH]c2c1CCC2
• Canonical SMILES: c1ccc(cc1)c1ncn(c1CCn1cccn1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H22N6/c1-2-6-16(7-3-1)21-20(10-13-27-12-5-11-23-27)26(15-22-21)14-19-17-8-4-9-18(17)24-25-19/h1-3,5-7,11-12,15H,4,8-10,13-14H2,(H,24,25)
• InChIKey: FFXAYYJPXXBPTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazole
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-phenyl-5-[2-(pyrazol-1-yl)ethyl]imidazole
• 别名: 3-({4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}methyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 16.112488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6056168
• LogD (pH = 7.4): 3.1098683
• Log P: 3.1257298
• 摩尔折射率: 117.6231 cm^3
• 极化性: 40.82896 Å^3
• 极化表面积: 64.32 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: 2.19
• LOG S: -3.68
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6