1-cyclopropyl-5-{[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-imidazole

• ChemBase编号: 767888
• 分子式: C26H27N5
• 平均质量: 409.52608
• 单一同位素质量: 409.22664589
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(C2CC2)cnc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1n[nH]c2c1CN(CC2)Cc1cncn1C1CC1)c1ccccc1
• InChI: InChI=1S/C26H27N5/c1-3-7-19(8-4-1)25(20-9-5-2-6-10-20)26-23-17-30(14-13-24(23)28-29-26)16-22-15-27-18-31(22)21-11-12-21/h1-10,15,18,21,25H,11-14,16-17H2,(H,28,29)
• InChIKey: GQIXFGRFYQSGTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-{[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-imidazole
• IUPAC传统名: 1-cyclopropyl-5-{[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}imidazole
• 别名: 5-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-(diphenylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.38104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8805939
• LogD (pH = 7.4): 3.6065207
• Log P: 3.8077598
• 摩尔折射率: 125.1213 cm^3
• 极化性: 47.30623 Å^3
• 极化表面积: 49.74 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: 3.11
• LOG S: -3.83
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6