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

• ChemBase编号: 792261
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1n2c(nc1C)cccc2)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(Cc1c(C)nc2n1cccc2)C)C
• InChI: InChI=1S/C18H23N5O/c1-5-8-14-11-15(22(4)20-14)18(24)21(3)12-16-13(2)19-17-9-6-7-10-23(16)17/h6-7,9-11H,5,8,12H2,1-4H3
• InChIKey: JMZTYLQLMPGCOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.78751653
• LogD (pH = 7.4): 1.4357424
• Log P: 1.4577221
• 摩尔折射率: 106.4901 cm^3
• 极化性: 35.181637 Å^3
• 极化表面积: 55.43 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: 0
• Log P: 1.07
• LOG S: -2.49
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5