3-methyl-1-propyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 454591
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1cnn2c1nccc2)C
• InChI: InChI=1S/C15H18N6O/c1-3-6-20-10-13(11(2)19-20)15(22)17-8-12-9-18-21-7-4-5-16-14(12)21/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,17,22)
• InChIKey: GWGZLJSMNJIZEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-propyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-1-propyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrazole-4-carboxamide
• 别名: 3-methyl-1-propyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.275397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8901685
• LogD (pH = 7.4): 0.89032024
• Log P: 0.8903227
• 摩尔折射率: 105.1288 cm^3
• 极化性: 30.699537 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: 0.93
• LOG S: -2.17
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5