5-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-(2-methoxyethyl)-1H-imidazole

• ChemBase编号: 773028
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(cnc1)CCOC)c1ccc(cc1)Cl
• Canonical SMILES: COCCn1cncc1CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClN5O/c1-26-9-8-25-13-21-10-16(25)11-24-7-6-18-17(12-24)19(23-22-18)14-2-4-15(20)5-3-14/h2-5,10,13H,6-9,11-12H2,1H3,(H,22,23)
• InChIKey: RZGBGRRZXYZVCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-(2-methoxyethyl)-1H-imidazole
• IUPAC传统名: 5-{[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-(2-methoxyethyl)imidazole
• 别名: 3-(4-chlorophenyl)-5-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.390895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2803064
• LogD (pH = 7.4): 2.0559912
• Log P: 2.28984
• 摩尔折射率: 104.5397 cm^3
• 极化性: 40.567493 Å^3
• 极化表面积: 58.97 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.14
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6