N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 529619
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCCCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCCNC(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-16-12-23-26(13-16)11-5-10-22-21(27)18-8-9-20-24-19(15-25(20)14-18)17-6-3-2-4-7-17/h2-4,6-9,12-15H,5,10-11H2,1H3,(H,22,27)
• InChIKey: ZUBRDAYJPOKATP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[3-(4-methylpyrazol-1-yl)propyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.243186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.478532
• LogD (pH = 7.4): 2.666838
• Log P: 2.6699035
• 摩尔折射率: 117.5747 cm^3
• 极化性: 40.771744 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.2
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6