1-ethyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 708506
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1cn2c(n1)ccc(c2)C)C(C)C
• InChI: InChI=1S/C18H23N5O/c1-5-23-16(8-15(21-23)12(2)3)18(24)19-9-14-11-22-10-13(4)6-7-17(22)20-14/h6-8,10-12H,5,9H2,1-4H3,(H,19,24)
• InChIKey: IXCLEWKYSKFBOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4947367
• LogD (pH = 7.4): 2.2055402
• Log P: 2.2327936
• 摩尔折射率: 106.3655 cm^3
• 极化性: 35.17858 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: 2.16
• LOG S: -3.42
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5