N-cyclohexyl-6-(2-hydroxyethyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 377638
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N(Cc1cnccc1)C1CCCCC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N(C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C21H25N5O2/c27-10-8-17-12-23-20-19(13-24-26(20)15-17)21(28)25(18-6-2-1-3-7-18)14-16-5-4-9-22-11-16/h4-5,9,11-13,15,18,27H,1-3,6-8,10,14H2
• InChIKey: LJJBNFDGAIZTOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-6-(2-hydroxyethyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-6-(2-hydroxyethyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-cyclohexyl-6-(2-hydroxyethyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.726042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7060918
• LogD (pH = 7.4): 1.7773384
• Log P: 1.7783477
• 摩尔折射率: 117.6862 cm^3
• 极化性: 40.317715 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -1.34
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 6