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

• ChemBase编号: 387335
• 分子式: C18H17F2N5O2
• 平均质量: 373.3566864
• 单一同位素质量: 373.13503125
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(ccn1)C)c1cc2OC(Oc2cc1)(F)F
• Canonical SMILES: Cn1ccnc1CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C18H17F2N5O2/c1-24-7-5-21-16(24)10-25-6-4-13-12(9-25)17(23-22-13)11-2-3-14-15(8-11)27-18(19,20)26-14/h2-3,5,7-8H,4,6,9-10H2,1H3,(H,22,23)
• InChIKey: RWBRXUACORRRKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methyl-1H-imidazole
• IUPAC传统名: 2-{[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methylimidazole
• 别名: 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(1-methyl-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: 14.37778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4804734
• LogD (pH = 7.4): 2.7829692
• Log P: 2.901914
• 摩尔折射率: 91.9777 cm^3
• 极化性: 36.258373 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.82
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 3