1-methyl-3-propyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 828073
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1cnn2c1nccc2)C
• InChI: InChI=1S/C15H18N6O/c1-3-5-12-8-13(20(2)19-12)15(22)17-9-11-10-18-21-7-4-6-16-14(11)21/h4,6-8,10H,3,5,9H2,1-2H3,(H,17,22)
• InChIKey: JHBTVBOJLRQRHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-propyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-propyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrazole-3-carboxamide
• 别名: 1-methyl-3-propyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.220374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0759871
• LogD (pH = 7.4): 1.0760965
• Log P: 1.076098
• 摩尔折射率: 104.9616 cm^3
• 极化性: 30.700726 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.95
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5