N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 763042
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: c1(C(=O)N(Cc2c([nH]nc2)c2ccc(cc2)F)C)cn2c(ncc2)cc1
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)c1ccc2n(c1)ccn2)C
• InChI: InChI=1S/C19H16FN5O/c1-24(19(26)14-4-7-17-21-8-9-25(17)12-14)11-15-10-22-23-18(15)13-2-5-16(20)6-3-13/h2-10,12H,11H2,1H3,(H,22,23)
• InChIKey: PPHACFPUJDBCHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.58765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1684936
• LogD (pH = 7.4): 1.7716708
• Log P: 1.7961274
• 摩尔折射率: 98.3383 cm^3
• 极化性: 36.792988 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.62
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4