1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole

• ChemBase编号: 675309
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN1Cc2c(n[nH]c2)CC1
• Canonical SMILES: Fc1cccc(c1)n1cc(c(n1)c1ccc(o1)C)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C21H20FN5O/c1-14-5-6-20(28-14)21-16(12-26-8-7-19-15(11-26)10-23-24-19)13-27(25-21)18-4-2-3-17(22)9-18/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,23,24)
• InChIKey: CQKOSTKQFZUAEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole
• IUPAC传统名: 1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}pyrazole
• 别名: 5-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.784007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.597693
• LogD (pH = 7.4): 3.2113163
• Log P: 3.5344157
• 摩尔折射率: 106.5154 cm^3
• 极化性: 41.12487 Å^3
• 极化表面积: 62.88 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: 1
• Log P: 3.22
• LOG S: -3.69
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 4