1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-N-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 693786
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12c(C(=O)N3CCC(C(=O)NCc4occc4)CC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N1CCC(CC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C20H23N5O3/c1-13-10-14(2)25-18(23-13)17(12-22-25)20(27)24-7-5-15(6-8-24)19(26)21-11-16-4-3-9-28-16/h3-4,9-10,12,15H,5-8,11H2,1-2H3,(H,21,26)
• InChIKey: XGKKQQKFKLBELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-N-(2-furylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.104558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5564556
• LogD (pH = 7.4): 0.5564596
• Log P: 0.5564604
• 摩尔折射率: 114.4909 cm^3
• 极化性: 38.64114 Å^3
• 极化表面积: 92.74 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: 1
• Log P: -1.14
• LOG S: -2.32
• 极化表面积: 92.74 Å^2
• 可自由旋转的化学键: 4