N-cyclohexyl-2-methyl-7-oxo-N-(pyridin-3-ylmethyl)-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 646774
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n12c(=O)c(C(=O)N(Cc3cnccc3)C3CCCCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N(C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C20H23N5O2/c1-14-10-18-22-12-17(20(27)25(18)23-14)19(26)24(16-7-3-2-4-8-16)13-15-6-5-9-21-11-15/h5-6,9-12,16,22H,2-4,7-8,13H2,1H3
• InChIKey: IRMCQYJEPSMYMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-methyl-7-oxo-N-(pyridin-3-ylmethyl)-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-cyclohexyl-2-methyl-7-oxo-N-(pyridin-3-ylmethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-cyclohexyl-2-methyl-7-oxo-N-(pyridin-3-ylmethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.879629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.698406
• LogD (pH = 7.4): 1.7695144
• Log P: 1.7706605
• 摩尔折射率: 102.5782 cm^3
• 极化性: 38.560062 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.23
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4