5-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 619349
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1n2c(nc1)c(ccc2)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C17H21N5O/c1-4-7-22-13(3)15(11-20-22)17(23)19-10-14-9-18-16-12(2)6-5-8-21(14)16/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,19,23)
• InChIKey: WORILNJRNAOYNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.774641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73579395
• LogD (pH = 7.4): 1.45444
• Log P: 1.4985131
• 摩尔折射率: 102.7685 cm^3
• 极化性: 33.341305 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: 2.06
• LOG S: -3.23
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5