1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-N-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 363084
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: CCc1cc(N2CCC(CC2)C(=O)NCc2ccco2)n2c(n1)ccn2
• InChI: InChI=1S/C19H23N5O2/c1-2-15-12-18(24-17(22-15)5-8-21-24)23-9-6-14(7-10-23)19(25)20-13-16-4-3-11-26-16/h3-5,8,11-12,14H,2,6-7,9-10,13H2,1H3,(H,20,25)
• InChIKey: VOTRNEGFEOVWSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3454275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9567302
• LogD (pH = 7.4): 1.9567764
• Log P: 1.9567773
• 摩尔折射率: 108.7782 cm^3
• 极化性: 36.97439 Å^3
• 极化表面积: 75.67 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: 1.53
• LOG S: -3.08
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 5