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

• ChemBase编号: 782327
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(O)ccc1)Cc1n[nH]c2c1CCC2
• Canonical SMILES: Oc1cccc(c1)c1n(cnc1c1ccccc1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H20N4O/c27-17-9-4-8-16(12-17)22-21(15-6-2-1-3-7-15)23-14-26(22)13-20-18-10-5-11-19(18)24-25-20/h1-4,6-9,12,14,27H,5,10-11,13H2,(H,24,25)
• InChIKey: DLYIRKWUPMPEER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6766615
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.039746
• LogD (pH = 7.4): 4.251056
• Log P: 4.257097
• 摩尔折射率: 106.3588 cm^3
• 极化性: 42.514057 Å^3
• 极化表面积: 66.73 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: 2
• Log P: 3.53
• LOG S: -4.24
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 4