N-[1-(furan-2-ylmethyl)piperidin-4-yl]-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 611575
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n12c(=O)c(C(=O)NC3CCN(Cc4occc4)CC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H21N5O3/c1-12-9-16-19-10-15(18(25)23(16)21-12)17(24)20-13-4-6-22(7-5-13)11-14-3-2-8-26-14/h2-3,8-10,13,19H,4-7,11H2,1H3,(H,20,24)
• InChIKey: HRZZRWYBGBFWFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[1-(2-furylmethyl)piperidin-4-yl]-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.894269
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.416506
• LogD (pH = 7.4): -0.6522775
• Log P: 0.052439142
• 摩尔折射率: 96.6662 cm^3
• 极化性: 36.046326 Å^3
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.66
• 极化表面积: 95.64 Å^2
• 可自由旋转的化学键: 4