1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(oxolan-3-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 368381
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1n[nH]c2c1CCCCC2
• Canonical SMILES: c1ccc(cc1)c1ncn(c1C1CCOC1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C22H26N4O/c1-3-7-16(8-4-1)21-22(17-11-12-27-14-17)26(15-23-21)13-20-18-9-5-2-6-10-19(18)24-25-20/h1,3-4,7-8,15,17H,2,5-6,9-14H2,(H,24,25)
• InChIKey: VJTYZLPOUMDRAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(oxolan-3-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(oxolan-3-yl)-4-phenylimidazole
• 别名: 3-{[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 16.117191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.305172
• LogD (pH = 7.4): 3.73282
• Log P: 3.7441013
• 摩尔折射率: 107.561 cm^3
• 极化性: 41.83893 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 3.04
• LOG S: -4.43
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4