N-[1-(furan-2-carbonyl)piperidin-3-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 791176
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c12c(C(=O)NC3CN(C(=O)c4occc4)CCC3)cnn1cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C18H19N5O3/c1-12-8-19-16-14(9-20-23(16)10-12)17(24)21-13-4-2-6-22(11-13)18(25)15-5-3-7-26-15/h3,5,7-10,13H,2,4,6,11H2,1H3,(H,21,24)
• InChIKey: ULGUSJQUFYDXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[1-(2-furoyl)piperidin-3-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.918731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86623156
• LogD (pH = 7.4): 0.86623365
• Log P: 0.86623484
• 摩尔折射率: 105.3528 cm^3
• 极化性: 34.856068 Å^3
• 极化表面积: 92.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.88
• 极化表面积: 92.74 Å^2
• 可自由旋转的化学键: 3