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

• ChemBase编号: 460372
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c2c(non2)ccc1)C(Oc1ccccc1)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)Cc1cccc2c1non2)Oc1ccccc1
• InChI: InChI=1S/C21H21N5O2/c1-14(27-16-7-3-2-4-8-16)20-17-13-26(11-10-18(17)22-23-20)12-15-6-5-9-19-21(15)25-28-24-19/h2-9,14H,10-13H2,1H3,(H,22,23)
• InChIKey: ZRTOXSXKMIPUEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.263598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2504132
• LogD (pH = 7.4): 2.8876638
• Log P: 3.2415485
• 摩尔折射率: 107.3225 cm^3
• 极化性: 41.40128 Å^3
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.92
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 5