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

• ChemBase编号: 617798
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n12c(=O)c(c[nH]c1cc(n2)C)C(=O)NCC(N1CCCC1)c1occc1
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C18H21N5O3/c1-12-9-16-19-10-13(18(25)23(16)21-12)17(24)20-11-14(15-5-4-8-26-15)22-6-2-3-7-22/h4-5,8-10,14,19H,2-3,6-7,11H2,1H3,(H,20,24)
• InChIKey: VMBVQFURHMZCRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.895166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9216504
• LogD (pH = 7.4): -0.16214043
• Log P: 0.5098421
• 摩尔折射率: 96.4454 cm^3
• 极化性: 36.045834 Å^3
• 极化表面积: 92.4 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: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.85
• 极化表面积: 95.64 Å^2
• 可自由旋转的化学键: 5