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

• ChemBase编号: 779320
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1nc2n(c1)ccc(c2)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1cn2c(n1)cc(cc2)C)C)C
• InChI: InChI=1S/C18H23N5O/c1-12(2)7-14-9-16(22(4)21-14)18(24)19-10-15-11-23-6-5-13(3)8-17(23)20-15/h5-6,8-9,11-12H,7,10H2,1-4H3,(H,19,24)
• InChIKey: VYGCQTATFPPNMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.259647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5096385
• LogD (pH = 7.4): 2.0495377
• Log P: 2.064587
• 摩尔折射率: 106.192 cm^3
• 极化性: 35.1806 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