N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 739626
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1n2c(nc1)cccc2
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCc1cnc2n1cccc2
• InChI: InChI=1S/C17H21N5O/c1-12(2)14-10-15(21(3)20-14)17(23)18-8-7-13-11-19-16-6-4-5-9-22(13)16/h4-6,9-12H,7-8H2,1-3H3,(H,18,23)
• InChIKey: YJUVARCKYSDHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-(2-imidazo[1,2-a]pyridin-3-ylethyl)-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.428797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.54417396
• LogD (pH = 7.4): 1.2252843
• Log P: 1.2610532
• 摩尔折射率: 101.8408 cm^3
• 极化性: 33.418766 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.9
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5