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

• ChemBase编号: 665556
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(ccn1)CCC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N5O2/c1-2-7-25-9-6-21-19(25)12-24-8-5-16-15(11-24)20(23-22-16)14-3-4-17-18(10-14)27-13-26-17/h3-4,6,9-10H,2,5,7-8,11-13H2,1H3,(H,22,23)
• InChIKey: ZTLGCMKHLIDEKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.395067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0421703
• LogD (pH = 7.4): 2.2872458
• Log P: 2.3885
• 摩尔折射率: 103.1804 cm^3
• 极化性: 40.475567 Å^3
• 极化表面积: 68.2 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: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.37
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 5