N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 605107
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1nc2n(c(cc(c2)C)C)c1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1cn2c(n1)cc(cc2C)C)CC(C)C
• InChI: InChI=1S/C20H27N5O/c1-6-25-18(10-16(23-25)7-13(2)3)20(26)21-11-17-12-24-15(5)8-14(4)9-19(24)22-17/h8-10,12-13H,6-7,11H2,1-5H3,(H,21,26)
• InChIKey: IPKPEHXBXHLARF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-2-ethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[(5,7-dimethylimidazo[1,2-a]pyridin-2-yl)methyl]-1-ethyl-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.242128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.034212
• LogD (pH = 7.4): 2.6042097
• Log P: 2.6209564
• 摩尔折射率: 116.0903 cm^3
• 极化性: 38.78363 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: 3.15
• LOG S: -4.47
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6