3-(3-{furo[3,2-c]pyridin-4-yl}phenyl)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazole

• ChemBase编号: 632864
• 分子式: C21H17N5O
• 平均质量: 355.39258
• 单一同位素质量: 355.14331019
• SMILES: n1n(Cc2n(cnc2)C)ccc1c1cc(c2c3c(occ3)ccn2)ccc1
• Canonical SMILES: Cn1cncc1Cn1ccc(n1)c1cccc(c1)c1nccc2c1cco2
• InChI: InChI=1S/C21H17N5O/c1-25-14-22-12-17(25)13-26-9-6-19(24-26)15-3-2-4-16(11-15)21-18-7-10-27-20(18)5-8-23-21/h2-12,14H,13H2,1H3
• InChIKey: GOSYVFVRQQJIGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{furo[3,2-c]pyridin-4-yl}phenyl)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazole
• IUPAC传统名: 3-(3-{furo[3,2-c]pyridin-4-yl}phenyl)-1-[(3-methylimidazol-4-yl)methyl]pyrazole
• 别名: 4-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)furo[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6238828
• LogD (pH = 7.4): 3.0930629
• Log P: 3.1583886
• 摩尔折射率: 113.5156 cm^3
• 极化性: 42.547966 Å^3
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.46
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4