N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 638527
• 分子式: C19H16FN5O2
• 平均质量: 365.3610432
• 单一同位素质量: 365.128803
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H16FN5O2/c1-24-9-10-25-19(24)14(12-23-25)17(26)22-11-13-5-4-8-21-18(13)27-16-7-3-2-6-15(16)20/h2-10,12H,11H2,1H3,(H,22,26)
• InChIKey: YPUHBILHXZSZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.092816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9038506
• LogD (pH = 7.4): 2.903904
• Log P: 2.9039054
• 摩尔折射率: 107.8528 cm^3
• 极化性: 36.161896 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.29
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5