5-(3-fluorophenoxymethyl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 556155
• 分子式: C20H18FN5O2
• 平均质量: 379.3876232
• 单一同位素质量: 379.14445306
• SMILES: c12n(c(cn1)CNC(=O)c1n[nH]c(c1)COc1cc(F)ccc1)cccc2C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C20H18FN5O2/c1-13-4-3-7-26-16(10-22-19(13)26)11-23-20(27)18-9-15(24-25-18)12-28-17-6-2-5-14(21)8-17/h2-10H,11-12H2,1H3,(H,23,27)(H,24,25)
• InChIKey: FEJVLAWJCZCPQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.10735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5486101
• LogD (pH = 7.4): 2.2597895
• Log P: 2.3113008
• 摩尔折射率: 103.9279 cm^3
• 极化性: 37.945847 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.49
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6