N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 478560
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H20FN5O2/c1-26-10-8-16-14(12-26)18(25-24-16)19(27)23-11-13-5-4-9-22-20(13)28-17-7-3-2-6-15(17)21/h2-7,9H,8,10-12H2,1H3,(H,23,27)(H,24,25)
• InChIKey: OBNDTKJNOWSVIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.007754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5066984
• LogD (pH = 7.4): 1.9559542
• Log P: 2.062418
• 摩尔折射率: 104.4151 cm^3
• 极化性: 38.618526 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 0.55
• LOG S: -2.45
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5